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

C29H24ClN5O2S — CID 2119692

IUPAC(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCOc1ccc(NC(=O)[C@H](Sc2nnc(-c3ccncc3)n2-c2ccccc2C)c2ccccc2)cc1Cl
InChIInChI=1S/C29H24ClN5O2S/c1-19-8-6-7-11-24(19)35-27(21-14-16-31-17-15-21)33-34-29(35)38-26(20-9-4-3-5-10-20)28(36)32-22-12-13-25(37-2)23(30)18-22/h3-18,26H,1-2H3,(H,32,36)/t26-/m1/s1
InChIKeyJFYSDAKSRYSWKD-AREMUKBSSA-N
MW542.06 g/mol
LogP6.77
Rot. Bonds8

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

(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 2119692) has the molecular formula C29H24ClN5O2S and a molecular weight of 542.06 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID2119692
Molecular FormulaC29H24ClN5O2S
Molecular Weight542.06 g/mol
Exact Mass541.13
IUPAC Name(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCOc1ccc(NC(=O)[C@H](Sc2nnc(-c3ccncc3)n2-c2ccccc2C)c2ccccc2)cc1Cl
InChIInChI=1S/C29H24ClN5O2S/c1-19-8-6-7-11-24(19)35-27(21-14-16-31-17-15-21)33-34-29(35)38-26(20-9-4-3-5-10-20)28(36)32-22-12-13-25(37-2)23(30)18-22/h3-18,26H,1-2H3,(H,32,36)/t26-/m1/s1
InChIKeyJFYSDAKSRYSWKD-AREMUKBSSA-N
XLogP6.77
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.06
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 98399788
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 42963704
N-(methylcarbamoyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 4826469
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide
CID 24557117
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 2630126
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 41081331
N-(5-chloro-2-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29154604
(2S)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 2079710
N-(3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55317528
(2S)-N-(4-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25393999
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 41253802
N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 46675031

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of (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) is (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is COc1ccc(NC(=O)[C@H](Sc2nnc(-c3ccncc3)n2-c2ccccc2C)c2ccccc2)cc1Cl.
What is the InChIKey of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is JFYSDAKSRYSWKD-AREMUKBSSA-N. The full InChI is InChI=1S/C29H24ClN5O2S/c1-19-8-6-7-11-24(19)35-27(21-14-16-31-17-15-21)33-34-29(35)38-26(20-9-4-3-5-10-20)28(36)32-22-12-13-25(37-2)23(30)18-22/h3-18,26H,1-2H3,(H,32,36)/t26-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 542.06 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 2119692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).