1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-benzylamino]-N-phenylcyclohexane-1-carboxamide

C24H28N6O2 — CID 3660297

IUPAC1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-benzylamino]-N-phenylcyclohexane-1-carboxamide
SMILESNc1n[nH]c(CC(=O)N(Cc2ccccc2)C2(C(=O)Nc3ccccc3)CCCCC2)n1
InChIInChI=1S/C24H28N6O2/c25-23-27-20(28-29-23)16-21(31)30(17-18-10-4-1-5-11-18)24(14-8-3-9-15-24)22(32)26-19-12-6-2-7-13-19/h1-2,4-7,10-13H,3,8-9,14-17H2,(H,26,32)(H3,25,27,28,29)
InChIKeyGYLQVSKKTSJCPL-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.30
Rot. Bonds7

About 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-benzylamino]-N-phenylcyclohexane-1-carboxamide

1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-benzylamino]-N-phenylcyclohexane-1-carboxamide (PubChem CID 3660297) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-benzylamino]-N-phenylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-benzylamino]-N-phenylcyclohexane-1-carboxamide
PubChem CID3660297
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-benzylamino]-N-phenylcyclohexane-1-carboxamide
SMILESNc1n[nH]c(CC(=O)N(Cc2ccccc2)C2(C(=O)Nc3ccccc3)CCCCC2)n1
InChIInChI=1S/C24H28N6O2/c25-23-27-20(28-29-23)16-21(31)30(17-18-10-4-1-5-11-18)24(14-8-3-9-15-24)22(32)26-19-12-6-2-7-13-19/h1-2,4-7,10-13H,3,8-9,14-17H2,(H,26,32)(H3,25,27,28,29)
InChIKeyGYLQVSKKTSJCPL-UHFFFAOYSA-N
XLogP3.30
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-benzylamino]-N-phenylcyclohexane-1-carboxamide?
The IUPAC name of 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-benzylamino]-N-phenylcyclohexane-1-carboxamide (CID 3660297) is 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-benzylamino]-N-phenylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-benzylamino]-N-phenylcyclohexane-1-carboxamide?
The canonical SMILES for 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-benzylamino]-N-phenylcyclohexane-1-carboxamide is Nc1n[nH]c(CC(=O)N(Cc2ccccc2)C2(C(=O)Nc3ccccc3)CCCCC2)n1.
What is the InChIKey of 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-benzylamino]-N-phenylcyclohexane-1-carboxamide?
The InChIKey is GYLQVSKKTSJCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c25-23-27-20(28-29-23)16-21(31)30(17-18-10-4-1-5-11-18)24(14-8-3-9-15-24)22(32)26-19-12-6-2-7-13-19/h1-2,4-7,10-13H,3,8-9,14-17H2,(H,26,32)(H3,25,27,28,29).
What are the key properties of 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-benzylamino]-N-phenylcyclohexane-1-carboxamide?
1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-benzylamino]-N-phenylcyclohexane-1-carboxamide has a molecular weight of 432.53 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-benzylamino]-N-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 3660297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).