N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-1H-1,2,4-triazole-5-carboxamide

C13H16N4O2 — CID 709595

IUPACN-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCC[C@@H](C)c1ccc(O)c(NC(=O)c2ncn[nH]2)c1
InChIInChI=1S/C13H16N4O2/c1-3-8(2)9-4-5-11(18)10(6-9)16-13(19)12-14-7-15-17-12/h4-8,18H,3H2,1-2H3,(H,16,19)(H,14,15,17)/t8-/m1/s1
InChIKeyGHAIJXYKPGHKNY-MRVPVSSYSA-N
MW260.30 g/mol
LogP2.28
Rot. Bonds4

About N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-1H-1,2,4-triazole-5-carboxamide

N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 709595) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID709595
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCC[C@@H](C)c1ccc(O)c(NC(=O)c2ncn[nH]2)c1
InChIInChI=1S/C13H16N4O2/c1-3-8(2)9-4-5-11(18)10(6-9)16-13(19)12-14-7-15-17-12/h4-8,18H,3H2,1-2H3,(H,16,19)(H,14,15,17)/t8-/m1/s1
InChIKeyGHAIJXYKPGHKNY-MRVPVSSYSA-N
XLogP2.28
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-1H-1,2,4-triazole-5-carboxamide (CID 709595) is N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-1H-1,2,4-triazole-5-carboxamide is CC[C@@H](C)c1ccc(O)c(NC(=O)c2ncn[nH]2)c1.
What is the InChIKey of N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is GHAIJXYKPGHKNY-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-3-8(2)9-4-5-11(18)10(6-9)16-13(19)12-14-7-15-17-12/h4-8,18H,3H2,1-2H3,(H,16,19)(H,14,15,17)/t8-/m1/s1.
What are the key properties of N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-1H-1,2,4-triazole-5-carboxamide?
N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 260.30 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 709595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).