2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide

C23H24N6OS — CID 18128297

IUPAC2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)c(C)c1
InChIInChI=1S/C23H24N6OS/c1-17-9-10-21(18(2)11-17)28-16-24-26-23(28)31-15-22(30)27(3)13-19-12-25-29(14-19)20-7-5-4-6-8-20/h4-12,14,16H,13,15H2,1-3H3
InChIKeyDXKDCKOJQFBFAK-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.82
Rot. Bonds7

About 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide

2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide (PubChem CID 18128297) has the molecular formula C23H24N6OS and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
PubChem CID18128297
Molecular FormulaC23H24N6OS
Molecular Weight432.55 g/mol
Exact Mass432.17
IUPAC Name2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)c(C)c1
InChIInChI=1S/C23H24N6OS/c1-17-9-10-21(18(2)11-17)28-16-24-26-23(28)31-15-22(30)27(3)13-19-12-25-29(14-19)20-7-5-4-6-8-20/h4-12,14,16H,13,15H2,1-3H3
InChIKeyDXKDCKOJQFBFAK-UHFFFAOYSA-N
XLogP3.82
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 78764879
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345012
2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid
CID 17494555
N-[(3-chlorophenyl)methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345074
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 16578997
2-[[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 18202466
N-methyl-2-[methyl-[(4-methylphenyl)methyl]amino]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166240
N-cyclopropyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 131902906
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 16577627
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 32817713

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide (CID 18128297) is 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)c(C)c1.
What is the InChIKey of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
The InChIKey is DXKDCKOJQFBFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS/c1-17-9-10-21(18(2)11-17)28-16-24-26-23(28)31-15-22(30)27(3)13-19-12-25-29(14-19)20-7-5-4-6-8-20/h4-12,14,16H,13,15H2,1-3H3.
What are the key properties of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide?
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide has a molecular weight of 432.55 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 18128297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).