2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

C19H19ClN6O3S — CID 1082140

IUPAC2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1C
InChIInChI=1S/C19H19ClN6O3S/c1-12-3-8-15(26(28)29)9-16(12)22-18(27)11-30-19-24-23-17(25(19)2)10-21-14-6-4-13(20)5-7-14/h3-9,21H,10-11H2,1-2H3,(H,22,27)
InChIKeyKCHVIXMPUSFWTN-UHFFFAOYSA-N
MW446.92 g/mol
LogP4.03
Rot. Bonds8

About 2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 1082140) has the molecular formula C19H19ClN6O3S and a molecular weight of 446.92 g/mol. Its IUPAC name is 2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID1082140
Molecular FormulaC19H19ClN6O3S
Molecular Weight446.92 g/mol
Exact Mass446.09
IUPAC Name2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1C
InChIInChI=1S/C19H19ClN6O3S/c1-12-3-8-15(26(28)29)9-16(12)22-18(27)11-30-19-24-23-17(25(19)2)10-21-14-6-4-13(20)5-7-14/h3-9,21H,10-11H2,1-2H3,(H,22,27)
InChIKeyKCHVIXMPUSFWTN-UHFFFAOYSA-N
XLogP4.03
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

{4-Benzyl-5-[(4-chloro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid methyl ester
CID 645914
(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-(4-chloro-phenyl)-amine
CID 648763
2-(5-{[2-(benzylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-N-(3,4-dichlorophenyl)acetamide
CID 986486
2-((5-(((2,6-Dimethylphenyl)amino)methyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(2-methyl-5-nitrophenyl)acetamide
CID 1144449
3-({4-benzyl-5-[(4-chloroanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanoic acid
CID 1151948
2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1156400
N-(2-methyl-5-nitrophenyl)-2-[4-methyl-5-benzyl(1,2,4-triazol-3-ylthio)]acetam ide
CID 1206529
2-({5-[(benzylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-(2-methyl-5-nitrophenyl)acetamide
CID 2200735
2-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 2205605
N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-({2-[(2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]propanamide
CID 2231744
N-(4-chlorophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140953
2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide
CID 3438874

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 1082140) is 2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1C.
What is the InChIKey of 2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is KCHVIXMPUSFWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O3S/c1-12-3-8-15(26(28)29)9-16(12)22-18(27)11-30-19-24-23-17(25(19)2)10-21-14-6-4-13(20)5-7-14/h3-9,21H,10-11H2,1-2H3,(H,22,27).
What are the key properties of 2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 446.92 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 1082140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).