2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide

C24H29N7OS — CID 27248449

IUPAC2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCCC3)n2N)cc1
InChIInChI=1S/C24H29N7OS/c1-15-9-11-18(12-10-15)22-28-29-24(31(22)26)33-14-21(32)27-23-20(13-25)16(2)17(3)30(23)19-7-5-4-6-8-19/h9-12,19H,4-8,14,26H2,1-3H3,(H,27,32)
InChIKeyJQUJTFZWWKNXDS-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.49
Rot. Bonds6

About 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide (PubChem CID 27248449) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide
PubChem CID27248449
Molecular FormulaC24H29N7OS
Molecular Weight463.61 g/mol
Exact Mass463.22
IUPAC Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCCC3)n2N)cc1
InChIInChI=1S/C24H29N7OS/c1-15-9-11-18(12-10-15)22-28-29-24(31(22)26)33-14-21(32)27-23-20(13-25)16(2)17(3)30(23)19-7-5-4-6-8-19/h9-12,19H,4-8,14,26H2,1-3H3,(H,27,32)
InChIKeyJQUJTFZWWKNXDS-UHFFFAOYSA-N
XLogP4.49
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16599423
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide
CID 24523361
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 24523229
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 25308652
N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 25416887
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16599562
N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46688911
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 24592187
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24523646
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24579155
2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 24589930
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 46641537

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide?
The IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide (CID 27248449) is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide is Cc1ccc(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCCC3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide?
The InChIKey is JQUJTFZWWKNXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-15-9-11-18(12-10-15)22-28-29-24(31(22)26)33-14-21(32)27-23-20(13-25)16(2)17(3)30(23)19-7-5-4-6-8-19/h9-12,19H,4-8,14,26H2,1-3H3,(H,27,32).
What are the key properties of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide?
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide has a molecular weight of 463.61 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide is sourced from PubChem (CID 27248449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).