N-(3,4-dimethylphenyl)-1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-1,2,4-triazole-3-carboxamide

C20H31N5O2 — CID 45281084

IUPACN-(3,4-dimethylphenyl)-1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-1,2,4-triazole-3-carboxamide
SMILESCCC(C)C(CO)NCCCn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C20H31N5O2/c1-5-14(2)18(12-26)21-9-6-10-25-13-22-19(24-25)20(27)23-17-8-7-15(3)16(4)11-17/h7-8,11,13-14,18,21,26H,5-6,9-10,12H2,1-4H3,(H,23,27)
InChIKeyHXESXNDAKNWTFD-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.53
Rot. Bonds10

About N-(3,4-dimethylphenyl)-1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-1,2,4-triazole-3-carboxamide

N-(3,4-dimethylphenyl)-1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-1,2,4-triazole-3-carboxamide (PubChem CID 45281084) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-1,2,4-triazole-3-carboxamide
PubChem CID45281084
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC NameN-(3,4-dimethylphenyl)-1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-1,2,4-triazole-3-carboxamide
SMILESCCC(C)C(CO)NCCCn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C20H31N5O2/c1-5-14(2)18(12-26)21-9-6-10-25-13-22-19(24-25)20(27)23-17-8-7-15(3)16(4)11-17/h7-8,11,13-14,18,21,26H,5-6,9-10,12H2,1-4H3,(H,23,27)
InChIKeyHXESXNDAKNWTFD-UHFFFAOYSA-N
XLogP2.53
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-1,2,4-triazole-3-carboxamide (CID 45281084) is N-(3,4-dimethylphenyl)-1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-1,2,4-triazole-3-carboxamide is CCC(C)C(CO)NCCCn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is HXESXNDAKNWTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-5-14(2)18(12-26)21-9-6-10-25-13-22-19(24-25)20(27)23-17-8-7-15(3)16(4)11-17/h7-8,11,13-14,18,21,26H,5-6,9-10,12H2,1-4H3,(H,23,27).
What are the key properties of N-(3,4-dimethylphenyl)-1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-1,2,4-triazole-3-carboxamide?
N-(3,4-dimethylphenyl)-1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 45281084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).