N-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide

C9H16N4O2 — CID 107858442

IUPACN-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)NC[C@H](C)O)n[nH]1
InChIInChI=1S/C9H16N4O2/c1-5(2)7-11-8(13-12-7)9(15)10-4-6(3)14/h5-6,14H,4H2,1-3H3,(H,10,15)(H,11,12,13)/t6-/m0/s1
InChIKeyCIYWKWRHYRPIIR-LURJTMIESA-N
MW212.25 g/mol
LogP0.04
Rot. Bonds4

About N-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide

N-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 107858442) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is N-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
PubChem CID107858442
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC NameN-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)NC[C@H](C)O)n[nH]1
InChIInChI=1S/C9H16N4O2/c1-5(2)7-11-8(13-12-7)9(15)10-4-6(3)14/h5-6,14H,4H2,1-3H3,(H,10,15)(H,11,12,13)/t6-/m0/s1
InChIKeyCIYWKWRHYRPIIR-LURJTMIESA-N
XLogP0.04
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,3-difluoro-2-hydroxypropyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 114094043
4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid
CID 107474244
5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide
CID 106293692
N-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 83188390
N-[(3-hydroxycyclopentyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 106137453
N-[(1-methylpyrrolidin-2-yl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 114138265
5-ethyl-N-(2-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-3-carboxamide
CID 107155420
N-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 114701643
(2R)-4-hydroxy-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid
CID 114005016
N-(1-amino-2,3-dimethylbutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 113283957
N-(6-oxo-1H-pyridazin-3-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 116787480
N-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 106231088

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide (CID 107858442) is N-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide is CC(C)c1nc(C(=O)NC[C@H](C)O)n[nH]1.
What is the InChIKey of N-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is CIYWKWRHYRPIIR-LURJTMIESA-N. The full InChI is InChI=1S/C9H16N4O2/c1-5(2)7-11-8(13-12-7)9(15)10-4-6(3)14/h5-6,14H,4H2,1-3H3,(H,10,15)(H,11,12,13)/t6-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
N-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 212.25 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 107858442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).