(2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide

C24H22ClN5OS — CID 41142132

IUPAC(2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
SMILESCc1c(Cl)cccc1-n1c(S[C@H](C(=O)N(C)C)c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C24H22ClN5OS/c1-16-19(25)10-7-11-20(16)30-22(18-12-14-26-15-13-18)27-28-24(30)32-21(23(31)29(2)3)17-8-5-4-6-9-17/h4-15,21H,1-3H3/t21-/m0/s1
InChIKeyGPFZMCRZZBKBRL-NRFANRHFSA-N
MW463.99 g/mol
LogP5.21
Rot. Bonds6

About (2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide

(2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide (PubChem CID 41142132) has the molecular formula C24H22ClN5OS and a molecular weight of 463.99 g/mol. Its IUPAC name is (2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
PubChem CID41142132
Molecular FormulaC24H22ClN5OS
Molecular Weight463.99 g/mol
Exact Mass463.12
IUPAC Name(2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
SMILESCc1c(Cl)cccc1-n1c(S[C@H](C(=O)N(C)C)c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C24H22ClN5OS/c1-16-19(25)10-7-11-20(16)30-22(18-12-14-26-15-13-18)27-28-24(30)32-21(23(31)29(2)3)17-8-5-4-6-9-17/h4-15,21H,1-3H3/t21-/m0/s1
InChIKeyGPFZMCRZZBKBRL-NRFANRHFSA-N
XLogP5.21
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide with MolForge

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Related Compounds

(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 40659791
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 2594837
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 41299645
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16532767
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 16532754
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31096368
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
CID 55419308
N-(methylcarbamoyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 4826469
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 2119692
N-(2-butan-2-ylphenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23877472
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 16532822
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16532747

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The IUPAC name of (2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide (CID 41142132) is (2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide is Cc1c(Cl)cccc1-n1c(S[C@H](C(=O)N(C)C)c2ccccc2)nnc1-c1ccncc1.
What is the InChIKey of (2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The InChIKey is GPFZMCRZZBKBRL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22ClN5OS/c1-16-19(25)10-7-11-20(16)30-22(18-12-14-26-15-13-18)27-28-24(30)32-21(23(31)29(2)3)17-8-5-4-6-9-17/h4-15,21H,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?
(2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide has a molecular weight of 463.99 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide is sourced from PubChem (CID 41142132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).