3-amino-N-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-5-carboxamide

C9H17N5O2 — CID 106161215

IUPAC3-amino-N-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCC(CO)CCCNC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H17N5O2/c1-6(5-15)3-2-4-11-8(16)7-12-9(10)14-13-7/h6,15H,2-5H2,1H3,(H,11,16)(H3,10,12,13,14)
InChIKeyVVKSIKNWQVUGMY-UHFFFAOYSA-N
MW227.27 g/mol
LogP-0.47
Rot. Bonds6

About 3-amino-N-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 106161215) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-amino-N-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID106161215
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Name3-amino-N-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCC(CO)CCCNC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H17N5O2/c1-6(5-15)3-2-4-11-8(16)7-12-9(10)14-13-7/h6,15H,2-5H2,1H3,(H,11,16)(H3,10,12,13,14)
InChIKeyVVKSIKNWQVUGMY-UHFFFAOYSA-N
XLogP-0.47
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[4-[methyl(propan-2-yl)amino]butyl]-1H-1,2,4-triazole-5-carboxamide
CID 62792853
3-amino-N-(3-cyanopropyl)-1H-1,2,4-triazole-5-carboxamide
CID 62794392
3-amino-N-[(2S)-2-hydroxypropyl]-1H-1,2,4-triazole-5-carboxamide
CID 94599693
3-amino-N-[(2R)-1-hydroxypropan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 94599696
3-amino-N-(2-methylsulfonylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807194
3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 63960581
2-amino-N-(5-hydroxy-4-methylpentyl)-1,3-thiazole-4-carboxamide
CID 106161214
3-amino-N-[3-(dimethylamino)-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide
CID 62807198
4-amino-N-(5-hydroxy-4-methylpentyl)-2-[methyl(propyl)amino]-1,3-thiazole-5-carboxamide
CID 106163760
3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 106236686
3-amino-N-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-carboxamide
CID 62807690
N-(5-hydroxy-4-methylpentyl)-2-methylpyrazole-3-carboxamide
CID 103862125

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-5-carboxamide (CID 106161215) is 3-amino-N-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-5-carboxamide is CC(CO)CCCNC(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is VVKSIKNWQVUGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-6(5-15)3-2-4-11-8(16)7-12-9(10)14-13-7/h6,15H,2-5H2,1H3,(H,11,16)(H3,10,12,13,14).
What are the key properties of 3-amino-N-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 227.27 g/mol, XLogP of -0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 106161215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).