(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide

C18H17ClN6O2S — CID 7170354

IUPAC(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
SMILESCNC(=O)NC(=O)[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1N)c1ccccc1
InChIInChI=1S/C18H17ClN6O2S/c1-21-17(27)22-16(26)14(11-5-3-2-4-6-11)28-18-24-23-15(25(18)20)12-7-9-13(19)10-8-12/h2-10,14H,20H2,1H3,(H2,21,22,26,27)/t14-/m1/s1
InChIKeyCPNXGZWGAMIPQI-CQSZACIVSA-N
MW416.89 g/mol
LogP2.60
Rot. Bonds5

About (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide

(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide (PubChem CID 7170354) has the molecular formula C18H17ClN6O2S and a molecular weight of 416.89 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
PubChem CID7170354
Molecular FormulaC18H17ClN6O2S
Molecular Weight416.89 g/mol
Exact Mass416.08
IUPAC Name(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
SMILESCNC(=O)NC(=O)[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1N)c1ccccc1
InChIInChI=1S/C18H17ClN6O2S/c1-21-17(27)22-16(26)14(11-5-3-2-4-6-11)28-18-24-23-15(25(18)20)12-7-9-13(19)10-8-12/h2-10,14H,20H2,1H3,(H2,21,22,26,27)/t14-/m1/s1
InChIKeyCPNXGZWGAMIPQI-CQSZACIVSA-N
XLogP2.60
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide with MolForge

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Related Compounds

(2R)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 2675607
(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7483681
(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7170281
N-(methylcarbamoyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 4826469
(2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7897395
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 42963704
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 94859815
(2R)-2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 2675632
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18134997
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 4857354
(2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 40810601
3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7987438

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide (CID 7170354) is (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide is CNC(=O)NC(=O)[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1N)c1ccccc1.
What is the InChIKey of (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide?
The InChIKey is CPNXGZWGAMIPQI-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17ClN6O2S/c1-21-17(27)22-16(26)14(11-5-3-2-4-6-11)28-18-24-23-15(25(18)20)12-7-9-13(19)10-8-12/h2-10,14H,20H2,1H3,(H2,21,22,26,27)/t14-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide?
(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide has a molecular weight of 416.89 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide is sourced from PubChem (CID 7170354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).