4-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole

C27H18N16S3 — CID 141394528

IUPAC4-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole
SMILESc1c[nH]c(C2(c3csnn3)C(c3ccn[nH]3)=C(c3cn[nH]n3)C(c3nn[nH]n3)=C(c3nccs3)C2(c2ccsn2)c2ncc[nH]2)c1
InChIInChI=1S/C27H18N16S3/c1-2-16(28-5-1)26(18-13-46-43-36-18)21(14-3-6-32-34-14)19(15-12-33-40-35-15)20(23-37-41-42-38-23)22(24-29-9-11-44-24)27(26,17-4-10-45-39-17)25-30-7-8-31-25/h1-13,28H,(H,30,31)(H,32,34)(H,33,35,40)(H,37,38,41,42)
InChIKeyHRQFITVKCIFHCH-UHFFFAOYSA-N
MW662.75 g/mol
LogP3.36
Rot. Bonds8

About 4-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole

4-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole (PubChem CID 141394528) has the molecular formula C27H18N16S3 and a molecular weight of 662.75 g/mol. Its IUPAC name is 4-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole.

Molecular Properties

Compound Name4-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole
PubChem CID141394528
Molecular FormulaC27H18N16S3
Molecular Weight662.75 g/mol
Exact Mass662.11
IUPAC Name4-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole
SMILESc1c[nH]c(C2(c3csnn3)C(c3ccn[nH]3)=C(c3cn[nH]n3)C(c3nn[nH]n3)=C(c3nccs3)C2(c2ccsn2)c2ncc[nH]2)c1
InChIInChI=1S/C27H18N16S3/c1-2-16(28-5-1)26(18-13-46-43-36-18)21(14-3-6-32-34-14)19(15-12-33-40-35-15)20(23-37-41-42-38-23)22(24-29-9-11-44-24)27(26,17-4-10-45-39-17)25-30-7-8-31-25/h1-13,28H,(H,30,31)(H,32,34)(H,33,35,40)(H,37,38,41,42)
InChIKeyHRQFITVKCIFHCH-UHFFFAOYSA-N
XLogP3.36
TPSA220.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.75
LogP ≤ 53.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 4-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole with MolForge

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Related Compounds

1-methyl-3-(4-propan-2-ylphenyl)pyrazole;4-methyl-5-(4-propan-2-ylphenyl)-1H-pyrazole;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-thiadiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-methyl-3-(4-propan-2-ylphenyl)-1,2,4-triazole;1-methyl-4-(4-propan-2-ylphenyl)triazole;1-methyl-5-(4-propan-2-ylphenyl)triazole;2-methyl-4-(4-propan-2-ylphenyl)triazole;2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3-thiazole
CID 161222423
1-methyl-3-(4-propan-2-ylphenyl)pyrazole;4-methyl-5-(4-propan-2-ylphenyl)-1H-pyrazole;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-thiadiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-methyl-3-(4-propan-2-ylphenyl)-1,2,4-triazole;1-methyl-5-(4-propan-2-ylphenyl)triazole;2-methyl-4-(4-propan-2-ylphenyl)triazole;2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3-thiazole
CID 161838084
6-(4-fluorophenyl)-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133355248
6-{3-[5-(1H-Tetrazol-5-yl)-thiophen-2-yl]-1H-pyrazol-4-yl}-3-thiazol-2-yl-imidazo[1,2-a]pyridine dihydrochloride
CID 22031102
2-[6-[5-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole
CID 22031103
6-{3-[5-(1H-Tetrazol-5-yl)-thiophen-2-yl]-1-trityl-1H-pyrazol-4-yl}-3-thiazol-2-yl-imidazo[1,2-a]pyridine
CID 22031727
2-[6-[5-[5-(2,3-dihydro-1H-tetrazol-5-yl)thiophen-2-yl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole
CID 23537403
6-methyl-7-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]pyrazolo[5,1-b][1,3]thiazole
CID 46847950
6-methyl-7-[5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-phenyl-1,3-thiazol-2-yl]pyrazolo[5,1-b][1,3]thiazole
CID 46865631
7-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-6-methylpyrazolo[5,1-b][1,3]thiazole
CID 58094765
6-methyl-7-[5-phenyl-4-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]pyrazolo[5,1-b][1,3]thiazole
CID 58094995
5-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 69063831

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole?
The IUPAC name of 4-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole (CID 141394528) is 4-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole.
What is the SMILES notation for 4-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole?
The canonical SMILES for 4-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole is c1c[nH]c(C2(c3csnn3)C(c3ccn[nH]3)=C(c3cn[nH]n3)C(c3nn[nH]n3)=C(c3nccs3)C2(c2ccsn2)c2ncc[nH]2)c1.
What is the InChIKey of 4-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole?
The InChIKey is HRQFITVKCIFHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N16S3/c1-2-16(28-5-1)26(18-13-46-43-36-18)21(14-3-6-32-34-14)19(15-12-33-40-35-15)20(23-37-41-42-38-23)22(24-29-9-11-44-24)27(26,17-4-10-45-39-17)25-30-7-8-31-25/h1-13,28H,(H,30,31)(H,32,34)(H,33,35,40)(H,37,38,41,42).
What are the key properties of 4-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole?
4-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole has a molecular weight of 662.75 g/mol, XLogP of 3.36, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]thiadiazole is sourced from PubChem (CID 141394528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).