1-(N-[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide

C24H28N6O2 — CID 4616773

IUPAC1-(N-[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1ccccc1NC(=O)C1(N(C(=O)Cc2nc(N)n[nH]2)c2ccccc2)CCCCC1
InChIInChI=1S/C24H28N6O2/c1-17-10-6-7-13-19(17)26-22(32)24(14-8-3-9-15-24)30(18-11-4-2-5-12-18)21(31)16-20-27-23(25)29-28-20/h2,4-7,10-13H,3,8-9,14-16H2,1H3,(H,26,32)(H3,25,27,28,29)
InChIKeyTUCDEASQBDETSC-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.61
Rot. Bonds6

About 1-(N-[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide

1-(N-[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 4616773) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-(N-[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(N-[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide
PubChem CID4616773
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name1-(N-[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1ccccc1NC(=O)C1(N(C(=O)Cc2nc(N)n[nH]2)c2ccccc2)CCCCC1
InChIInChI=1S/C24H28N6O2/c1-17-10-6-7-13-19(17)26-22(32)24(14-8-3-9-15-24)30(18-11-4-2-5-12-18)21(31)16-20-27-23(25)29-28-20/h2,4-7,10-13H,3,8-9,14-16H2,1H3,(H,26,32)(H3,25,27,28,29)
InChIKeyTUCDEASQBDETSC-UHFFFAOYSA-N
XLogP3.61
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(N-[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(N-[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide (CID 4616773) is 1-(N-[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(N-[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(N-[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide is Cc1ccccc1NC(=O)C1(N(C(=O)Cc2nc(N)n[nH]2)c2ccccc2)CCCCC1.
What is the InChIKey of 1-(N-[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is TUCDEASQBDETSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-17-10-6-7-13-19(17)26-22(32)24(14-8-3-9-15-24)30(18-11-4-2-5-12-18)21(31)16-20-27-23(25)29-28-20/h2,4-7,10-13H,3,8-9,14-16H2,1H3,(H,26,32)(H3,25,27,28,29).
What are the key properties of 1-(N-[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide?
1-(N-[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 432.53 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 4616773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).