N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H22ClN5OS — CID 1164573

IUPACN-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1
InChIInChI=1S/C20H22ClN5OS/c1-13-4-8-16(9-5-13)22-11-18-24-25-20(26(18)3)28-12-19(27)23-17-10-15(21)7-6-14(17)2/h4-10,22H,11-12H2,1-3H3,(H,23,27)
InChIKeyHHWHQGBBALTQTN-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.43
Rot. Bonds7

About N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1164573) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1164573
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1
InChIInChI=1S/C20H22ClN5OS/c1-13-4-8-16(9-5-13)22-11-18-24-25-20(26(18)3)28-12-19(27)23-17-10-15(21)7-6-14(17)2/h4-10,22H,11-12H2,1-3H3,(H,23,27)
InChIKeyHHWHQGBBALTQTN-UHFFFAOYSA-N
XLogP4.43
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1133096
N-(3,4-dimethylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3765068
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 1206535
N-(5-chloro-2-methylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3950036
2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3138541
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1164253
3-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3948856
2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 1123949
N-(2-chlorophenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140132
N-(5-chloro-2-methylphenyl)-2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126366622
2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 1140108
2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126347824

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1164573) is N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HHWHQGBBALTQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c1-13-4-8-16(9-5-13)22-11-18-24-25-20(26(18)3)28-12-19(27)23-17-10-15(21)7-6-14(17)2/h4-10,22H,11-12H2,1-3H3,(H,23,27).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 415.95 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1164573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).