N-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide

C10H18N4O2 — CID 83188390

IUPACN-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
SMILESCC(CCO)NC(=O)c1n[nH]c(C(C)C)n1
InChIInChI=1S/C10H18N4O2/c1-6(2)8-12-9(14-13-8)10(16)11-7(3)4-5-15/h6-7,15H,4-5H2,1-3H3,(H,11,16)(H,12,13,14)
InChIKeyRMDOBXNCVBDYQR-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.43
Rot. Bonds5

About N-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide

N-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 83188390) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is N-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
PubChem CID83188390
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC NameN-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
SMILESCC(CCO)NC(=O)c1n[nH]c(C(C)C)n1
InChIInChI=1S/C10H18N4O2/c1-6(2)8-12-9(14-13-8)10(16)11-7(3)4-5-15/h6-7,15H,4-5H2,1-3H3,(H,11,16)(H,12,13,14)
InChIKeyRMDOBXNCVBDYQR-UHFFFAOYSA-N
XLogP0.43
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-hydroxy-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid
CID 114005016
N-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 106231088
N-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 107858442
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 107861489
N-(3,3-difluoro-2-hydroxypropyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 114094043
N-[(3-hydroxycyclopentyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 106137453
5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide
CID 106293692
N-(1-amino-2,3-dimethylbutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 113283957
(2R)-4-hydroxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid
CID 107822795
N-[(1-methylpyrrolidin-2-yl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 114138265
4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid
CID 107474244
N-(6-oxo-1H-pyridazin-3-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 116787480

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide (CID 83188390) is N-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide is CC(CCO)NC(=O)c1n[nH]c(C(C)C)n1.
What is the InChIKey of N-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is RMDOBXNCVBDYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-6(2)8-12-9(14-13-8)10(16)11-7(3)4-5-15/h6-7,15H,4-5H2,1-3H3,(H,11,16)(H,12,13,14).
What are the key properties of N-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
N-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 226.28 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 83188390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).