1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide

C16H19N5O — CID 110501382

IUPAC1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide
SMILESCCCCn1c(C(=O)Nc2ncn[nH]2)c(C)c2ccccc21
InChIInChI=1S/C16H19N5O/c1-3-4-9-21-13-8-6-5-7-12(13)11(2)14(21)15(22)19-16-17-10-18-20-16/h5-8,10H,3-4,9H2,1-2H3,(H2,17,18,19,20,22)
InChIKeyQKPJLWFLQVDLSB-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.12
Rot. Bonds5

About 1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide

1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide (PubChem CID 110501382) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide
PubChem CID110501382
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide
SMILESCCCCn1c(C(=O)Nc2ncn[nH]2)c(C)c2ccccc21
InChIInChI=1S/C16H19N5O/c1-3-4-9-21-13-8-6-5-7-12(13)11(2)14(21)15(22)19-16-17-10-18-20-16/h5-8,10H,3-4,9H2,1-2H3,(H2,17,18,19,20,22)
InChIKeyQKPJLWFLQVDLSB-UHFFFAOYSA-N
XLogP3.12
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide
CID 110501591
1-butyl-N-(2,6-dichlorophenyl)-3-methylindole-2-carboxamide
CID 110501258
1-butyl-3-methyl-N-pyridin-4-ylindole-2-carboxamide
CID 110501411
1-butyl-3-methyl-N-(4-methyl-2-pyridinyl)indole-2-carboxamide
CID 110501362
1-butyl-N-(4-tert-butylphenyl)-3-methylindole-2-carboxamide
CID 110501283
1-butyl-N-(6-chloro-2-pyridinyl)-3-methylindole-2-carboxamide
CID 110501404
1-butyl-3-methyl-N-(4-pyrrolidin-1-ylphenyl)indole-2-carboxamide
CID 110501327
ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
CID 110501209
1-butyl-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]indole-2-carboxamide
CID 110503514
4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid
CID 110497307
1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 110501236
1-butyl-3-methyl-N-(4-morpholin-4-ylphenyl)indole-2-carboxamide
CID 110501398

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide?
The IUPAC name of 1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide (CID 110501382) is 1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide.
What is the SMILES notation for 1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide?
The canonical SMILES for 1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide is CCCCn1c(C(=O)Nc2ncn[nH]2)c(C)c2ccccc21.
What is the InChIKey of 1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide?
The InChIKey is QKPJLWFLQVDLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-3-4-9-21-13-8-6-5-7-12(13)11(2)14(21)15(22)19-16-17-10-18-20-16/h5-8,10H,3-4,9H2,1-2H3,(H2,17,18,19,20,22).
What are the key properties of 1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide?
1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide has a molecular weight of 297.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide is sourced from PubChem (CID 110501382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).