3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole

C22H24N4S — CID 78834013

IUPAC3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole
SMILESc1ccc(C(Sc2nnc(N3CCCC3)n2C2CC2)c2ccccc2)cc1
InChIInChI=1S/C22H24N4S/c1-3-9-17(10-4-1)20(18-11-5-2-6-12-18)27-22-24-23-21(25-15-7-8-16-25)26(22)19-13-14-19/h1-6,9-12,19-20H,7-8,13-16H2
InChIKeyGJZFQXGUBUJZPQ-UHFFFAOYSA-N
MW376.53 g/mol
LogP5.09
Rot. Bonds6

About 3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole

3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole (PubChem CID 78834013) has the molecular formula C22H24N4S and a molecular weight of 376.53 g/mol. Its IUPAC name is 3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole
PubChem CID78834013
Molecular FormulaC22H24N4S
Molecular Weight376.53 g/mol
Exact Mass376.17
IUPAC Name3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole
SMILESc1ccc(C(Sc2nnc(N3CCCC3)n2C2CC2)c2ccccc2)cc1
InChIInChI=1S/C22H24N4S/c1-3-9-17(10-4-1)20(18-11-5-2-6-12-18)27-22-24-23-21(25-15-7-8-16-25)26(22)19-13-14-19/h1-6,9-12,19-20H,7-8,13-16H2
InChIKeyGJZFQXGUBUJZPQ-UHFFFAOYSA-N
XLogP5.09
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.53
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyclopropyl-3-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,2,4-triazole
CID 47139658
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 42887424
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 16604123
3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole
CID 8723210
3-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole
CID 17490022
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 42886979
(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42161637
N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51319233
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 16586277
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 18276254
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 16586321
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 16604084

Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole?
The IUPAC name of 3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole (CID 78834013) is 3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole.
What is the SMILES notation for 3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole?
The canonical SMILES for 3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole is c1ccc(C(Sc2nnc(N3CCCC3)n2C2CC2)c2ccccc2)cc1.
What is the InChIKey of 3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole?
The InChIKey is GJZFQXGUBUJZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4S/c1-3-9-17(10-4-1)20(18-11-5-2-6-12-18)27-22-24-23-21(25-15-7-8-16-25)26(22)19-13-14-19/h1-6,9-12,19-20H,7-8,13-16H2.
What are the key properties of 3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole?
3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole has a molecular weight of 376.53 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole is sourced from PubChem (CID 78834013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).