5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole

C18H22N6S — CID 91828935

IUPAC5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole
SMILESCC(C)c1nnsc1CN1CCc2nnc(-c3ccccc3)n2CC1
InChIInChI=1S/C18H22N6S/c1-13(2)17-15(25-22-20-17)12-23-9-8-16-19-21-18(24(16)11-10-23)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
InChIKeyURGZGPSUSIVPRY-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.98
Rot. Bonds4

About 5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole

5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole (PubChem CID 91828935) has the molecular formula C18H22N6S and a molecular weight of 354.48 g/mol. Its IUPAC name is 5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole.

Molecular Properties

Compound Name5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole
PubChem CID91828935
Molecular FormulaC18H22N6S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC Name5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole
SMILESCC(C)c1nnsc1CN1CCc2nnc(-c3ccccc3)n2CC1
InChIInChI=1S/C18H22N6S/c1-13(2)17-15(25-22-20-17)12-23-9-8-16-19-21-18(24(16)11-10-23)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
InChIKeyURGZGPSUSIVPRY-UHFFFAOYSA-N
XLogP2.98
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole with MolForge

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Related Compounds

4-methoxy-2-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol
CID 126463339
7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 29208717
3-[4-methyl-5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91769754
3-phenyl-7-[(3-phenylpyrazolidin-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 74555478
5-[[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-4-propan-2-ylthiadiazole
CID 56750666
3-phenyl-N-[1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 45178339
7-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 25295315
N-[[7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-phenoxyacetamide
CID 26350838
2-methyl-N-[1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 45191593
3-(4-methyl-1,3-thiazol-5-yl)-1-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one
CID 70708808
2-methyl-N-[(1S)-1-[7-[(2-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 29258532
N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 26275850

Frequently Asked Questions

What is the IUPAC name of 5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole?
The IUPAC name of 5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole (CID 91828935) is 5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole.
What is the SMILES notation for 5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole?
The canonical SMILES for 5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole is CC(C)c1nnsc1CN1CCc2nnc(-c3ccccc3)n2CC1.
What is the InChIKey of 5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole?
The InChIKey is URGZGPSUSIVPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6S/c1-13(2)17-15(25-22-20-17)12-23-9-8-16-19-21-18(24(16)11-10-23)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3.
What are the key properties of 5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole?
5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole has a molecular weight of 354.48 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole is sourced from PubChem (CID 91828935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).