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

C21H30N6O2 — CID 3962160

IUPAC1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2-methylphenyl)cyclohexane-1-carboxamide
SMILESCCCN(C(=O)Cc1nc(N)n[nH]1)C1(C(=O)Nc2ccccc2C)CCCCC1
InChIInChI=1S/C21H30N6O2/c1-3-13-27(18(28)14-17-24-20(22)26-25-17)21(11-7-4-8-12-21)19(29)23-16-10-6-5-9-15(16)2/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,23,29)(H3,22,24,25,26)
InChIKeyFEBFMLZCVHKYAD-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.82
Rot. Bonds7

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

1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 3962160) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2-methylphenyl)cyclohexane-1-carboxamide
PubChem CID3962160
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2-methylphenyl)cyclohexane-1-carboxamide
SMILESCCCN(C(=O)Cc1nc(N)n[nH]1)C1(C(=O)Nc2ccccc2C)CCCCC1
InChIInChI=1S/C21H30N6O2/c1-3-13-27(18(28)14-17-24-20(22)26-25-17)21(11-7-4-8-12-21)19(29)23-16-10-6-5-9-15(16)2/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,23,29)(H3,22,24,25,26)
InChIKeyFEBFMLZCVHKYAD-UHFFFAOYSA-N
XLogP2.82
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.82
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]-propylamino]-N-(2-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2-methylphenyl)cyclohexane-1-carboxamide (CID 3962160) is 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2-methylphenyl)cyclohexane-1-carboxamide is CCCN(C(=O)Cc1nc(N)n[nH]1)C1(C(=O)Nc2ccccc2C)CCCCC1.
What is the InChIKey of 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is FEBFMLZCVHKYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-3-13-27(18(28)14-17-24-20(22)26-25-17)21(11-7-4-8-12-21)19(29)23-16-10-6-5-9-15(16)2/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,23,29)(H3,22,24,25,26).
What are the key properties of 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2-methylphenyl)cyclohexane-1-carboxamide?
1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.82, 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]-propylamino]-N-(2-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 3962160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).