5-methyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide

C11H20N4O — CID 115326905

IUPAC5-methyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCCCCC(C)C)n[nH]1
InChIInChI=1S/C11H20N4O/c1-8(2)6-4-5-7-12-11(16)10-13-9(3)14-15-10/h8H,4-7H2,1-3H3,(H,12,16)(H,13,14,15)
InChIKeyBBGHRCBFHSLIAU-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.67
Rot. Bonds6

About 5-methyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide

5-methyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 115326905) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 5-methyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID115326905
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name5-methyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCCCCC(C)C)n[nH]1
InChIInChI=1S/C11H20N4O/c1-8(2)6-4-5-7-12-11(16)10-13-9(3)14-15-10/h8H,4-7H2,1-3H3,(H,12,16)(H,13,14,15)
InChIKeyBBGHRCBFHSLIAU-UHFFFAOYSA-N
XLogP1.67
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-1H-1,2,4-triazole-5-carboxamide
CID 1871672
3-amino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 51349435
N-(2-Ethylhexyl)-1H-1,2,4-triazole-3-carboxamide
CID 580553
1H-[1,2,4]Triazole-3-carboxylic acid (4-methylcyclohexyl)amide
CID 1250680
2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 70777185
N-methyl-3-(piperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide hydrochloride
CID 132308932
(4S)-4-(acetylamino)-4-(3-isobutyl-1H-1,2,4-triazol-5-yl)butanamide
CID 50967257
N-[(1S)-2-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propyl]acetamide
CID 95136384
[(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 139353801
3-amino-N-((1r,4r)-4-aminocyclohexyl)-1H-1,2,4-triazole-5-carboxamide
CID 62792684
N-((1r,4r)-4-aminocyclohexyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide
CID 80372704
N-((1r,4r)-4-aminocyclohexyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide
CID 80372864

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-methyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide (CID 115326905) is 5-methyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NCCCCC(C)C)n[nH]1.
What is the InChIKey of 5-methyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is BBGHRCBFHSLIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-8(2)6-4-5-7-12-11(16)10-13-9(3)14-15-10/h8H,4-7H2,1-3H3,(H,12,16)(H,13,14,15).
What are the key properties of 5-methyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide?
5-methyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 224.31 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 115326905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).