4-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)triazol-1-yl]oxadiazole

C17H13N11OS — CID 141328714

IUPAC4-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)triazol-1-yl]oxadiazole
SMILESc1c[nH]c(N2C(c3ncc[nH]3)=C(c3ccn[nH]3)N(c3conn3)N2c2nccs2)c1
InChIInChI=1S/C17H13N11OS/c1-2-12(18-4-1)26-15(16-19-6-7-20-16)14(11-3-5-22-23-11)27(13-10-29-25-24-13)28(26)17-21-8-9-30-17/h1-10,18H,(H,19,20)(H,22,23)
InChIKeyPSFGVQHKSLYDKB-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.49
Rot. Bonds5

About 4-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)triazol-1-yl]oxadiazole

4-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)triazol-1-yl]oxadiazole (PubChem CID 141328714) has the molecular formula C17H13N11OS and a molecular weight of 419.43 g/mol. Its IUPAC name is 4-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)triazol-1-yl]oxadiazole.

Molecular Properties

Compound Name4-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)triazol-1-yl]oxadiazole
PubChem CID141328714
Molecular FormulaC17H13N11OS
Molecular Weight419.43 g/mol
Exact Mass419.10
IUPAC Name4-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)triazol-1-yl]oxadiazole
SMILESc1c[nH]c(N2C(c3ncc[nH]3)=C(c3ccn[nH]3)N(c3conn3)N2c2nccs2)c1
InChIInChI=1S/C17H13N11OS/c1-2-12(18-4-1)26-15(16-19-6-7-20-16)14(11-3-5-22-23-11)27(13-10-29-25-24-13)28(26)17-21-8-9-30-17/h1-10,18H,(H,19,20)(H,22,23)
InChIKeyPSFGVQHKSLYDKB-UHFFFAOYSA-N
XLogP2.49
TPSA134.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)-5-(5-thiophen-2-yl-2H-triazol-4-yl)tetrazolidin-1-yl]-1,3-oxazole
CID 141050956
2-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)triazol-2-yl]-1,3-thiazole
CID 141121534
2-[3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]-1,3-thiazole
CID 141121729
2-N-[(1H-imidazol-2-ylamino)-[4-(1H-pyrrol-2-ylamino)-1H-pyrazol-3-yl]amino]-4-N-(1H-tetrazol-5-yl)-2-N-(1,3-thiazol-2-ylamino)-5-N-(1H-triazol-4-yl)-1,3-oxazole-2,4,5-triamine
CID 152525851
1H-imidazole;1,3,4-oxadiazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;1H-1,2,4-triazole
CID 158531802
bis(1H-imidazole);4H-imidazole;1,3,4-oxadiazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;1,3-thiazole
CID 159532986
1H-imidazole;tris(1,3-oxazole);1H-pyrazole;bis(1H-pyrrole);1,3-thiazole
CID 161188806

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)triazol-1-yl]oxadiazole?
The IUPAC name of 4-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)triazol-1-yl]oxadiazole (CID 141328714) is 4-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)triazol-1-yl]oxadiazole.
What is the SMILES notation for 4-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)triazol-1-yl]oxadiazole?
The canonical SMILES for 4-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)triazol-1-yl]oxadiazole is c1c[nH]c(N2C(c3ncc[nH]3)=C(c3ccn[nH]3)N(c3conn3)N2c2nccs2)c1.
What is the InChIKey of 4-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)triazol-1-yl]oxadiazole?
The InChIKey is PSFGVQHKSLYDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N11OS/c1-2-12(18-4-1)26-15(16-19-6-7-20-16)14(11-3-5-22-23-11)27(13-10-29-25-24-13)28(26)17-21-8-9-30-17/h1-10,18H,(H,19,20)(H,22,23).
What are the key properties of 4-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)triazol-1-yl]oxadiazole?
4-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)triazol-1-yl]oxadiazole has a molecular weight of 419.43 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)triazol-1-yl]oxadiazole is sourced from PubChem (CID 141328714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).