3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole

C22H18ClN3S — CID 7841267

IUPAC3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole
SMILESC[C@@H](Sc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C22H18ClN3S/c1-16(19-14-8-9-15-20(19)23)27-22-25-24-21(17-10-4-2-5-11-17)26(22)18-12-6-3-7-13-18/h2-16H,1H3/t16-/m1/s1
InChIKeyKEBYAOZMHXMQKU-MRXNPFEDSA-N
MW391.93 g/mol
LogP6.44
Rot. Bonds5

About 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole

3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole (PubChem CID 7841267) has the molecular formula C22H18ClN3S and a molecular weight of 391.93 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole
PubChem CID7841267
Molecular FormulaC22H18ClN3S
Molecular Weight391.93 g/mol
Exact Mass391.09
IUPAC Name3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole
SMILESC[C@@H](Sc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C22H18ClN3S/c1-16(19-14-8-9-15-20(19)23)27-22-25-24-21(17-10-4-2-5-11-17)26(22)18-12-6-3-7-13-18/h2-16H,1H3/t16-/m1/s1
InChIKeyKEBYAOZMHXMQKU-MRXNPFEDSA-N
XLogP6.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.93
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8025445
3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 16518810
3-(4-chlorophenyl)-5-[1-(2-chlorophenyl)ethylsulfanyl]-4-ethyl-1,2,4-triazole
CID 18292838
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2601397
diethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate
CID 134066812
(1R)-1-[5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7257085
3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 7638246
3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 4825071
3-(3-methoxyphenyl)-4-phenyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 4832987
3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
CID 47003671
3-cyclopropyl-5-[1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 78900452
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 60514442

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole (CID 7841267) is 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole is C[C@@H](Sc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccccc1Cl.
What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole?
The InChIKey is KEBYAOZMHXMQKU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H18ClN3S/c1-16(19-14-8-9-15-20(19)23)27-22-25-24-21(17-10-4-2-5-11-17)26(22)18-12-6-3-7-13-18/h2-16H,1H3/t16-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole?
3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole has a molecular weight of 391.93 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 7841267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).