3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole

C19H18ClN3S — CID 8723210

IUPAC3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole
SMILESCc1nnc(S[C@@H](c2ccccc2)c2ccc(Cl)cc2)n1C1CC1
InChIInChI=1S/C19H18ClN3S/c1-13-21-22-19(23(13)17-11-12-17)24-18(14-5-3-2-4-6-14)15-7-9-16(20)10-8-15/h2-10,17-18H,11-12H2,1H3/t18-/m0/s1
InChIKeyHNQWHBPZBBIYMF-SFHVURJKSA-N
MW355.89 g/mol
LogP5.46
Rot. Bonds5

About 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole

3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole (PubChem CID 8723210) has the molecular formula C19H18ClN3S and a molecular weight of 355.89 g/mol. Its IUPAC name is 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole
PubChem CID8723210
Molecular FormulaC19H18ClN3S
Molecular Weight355.89 g/mol
Exact Mass355.09
IUPAC Name3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole
SMILESCc1nnc(S[C@@H](c2ccccc2)c2ccc(Cl)cc2)n1C1CC1
InChIInChI=1S/C19H18ClN3S/c1-13-21-22-19(23(13)17-11-12-17)24-18(14-5-3-2-4-6-14)15-7-9-16(20)10-8-15/h2-10,17-18H,11-12H2,1H3/t18-/m0/s1
InChIKeyHNQWHBPZBBIYMF-SFHVURJKSA-N
XLogP5.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.89
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole
CID 17490022
3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole
CID 7872304
3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole
CID 78834013
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide
CID 41184018
N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40891287
3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-cyclopropyl-4-ethyl-1,2,4-triazole
CID 41138558
4-cyclopropyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 130719695
1-(4-chlorophenoxy)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 75858586
2-(4-chlorophenyl)-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 8723130
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 39967343
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 8723048
4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8959668

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole?
The IUPAC name of 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole (CID 8723210) is 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole is Cc1nnc(S[C@@H](c2ccccc2)c2ccc(Cl)cc2)n1C1CC1.
What is the InChIKey of 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole?
The InChIKey is HNQWHBPZBBIYMF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18ClN3S/c1-13-21-22-19(23(13)17-11-12-17)24-18(14-5-3-2-4-6-14)15-7-9-16(20)10-8-15/h2-10,17-18H,11-12H2,1H3/t18-/m0/s1.
What are the key properties of 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole?
3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole has a molecular weight of 355.89 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole is sourced from PubChem (CID 8723210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).