(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C21H21ClN4O2S — CID 41095529

IUPAC(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C21H21ClN4O2S/c1-13(20(27)23-17-12-15(22)10-11-18(17)28-2)29-21-24-19(14-8-9-14)26(25-21)16-6-4-3-5-7-16/h3-7,10-14H,8-9H2,1-2H3,(H,23,27)/t13-/m1/s1
InChIKeyCIDLSLCXBLCMTQ-CYBMUJFWSA-N
MW428.95 g/mol
LogP4.93
Rot. Bonds7

About (2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 41095529) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is (2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID41095529
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C21H21ClN4O2S/c1-13(20(27)23-17-12-15(22)10-11-18(17)28-2)29-21-24-19(14-8-9-14)26(25-21)16-6-4-3-5-7-16/h3-7,10-14H,8-9H2,1-2H3,(H,23,27)/t13-/m1/s1
InChIKeyCIDLSLCXBLCMTQ-CYBMUJFWSA-N
XLogP4.93
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 46621512
(2R)-N-(5-chloro-2-pyridinyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420549
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one
CID 60603421
(2S)-N-cyclopropyl-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420528
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 55421097
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426825
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7996107
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46621478
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 9437375
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 7415744
(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 40988440
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 44640765

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 41095529) is (2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc(C2CC2)n(-c2ccccc2)n1.
What is the InChIKey of (2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is CIDLSLCXBLCMTQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-13(20(27)23-17-12-15(22)10-11-18(17)28-2)29-21-24-19(14-8-9-14)26(25-21)16-6-4-3-5-7-16/h3-7,10-14H,8-9H2,1-2H3,(H,23,27)/t13-/m1/s1.
What are the key properties of (2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 428.95 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 41095529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).