N-(5-hydroxy-4-methylpentyl)-2H-benzotriazole-5-carboxamide

C13H18N4O2 — CID 103861558

IUPACN-(5-hydroxy-4-methylpentyl)-2H-benzotriazole-5-carboxamide
SMILESCC(CO)CCCNC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H18N4O2/c1-9(8-18)3-2-6-14-13(19)10-4-5-11-12(7-10)16-17-15-11/h4-5,7,9,18H,2-3,6,8H2,1H3,(H,14,19)(H,15,16,17)
InChIKeyBOPQNWICCPVUOB-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.10
Rot. Bonds6

About N-(5-hydroxy-4-methylpentyl)-2H-benzotriazole-5-carboxamide

N-(5-hydroxy-4-methylpentyl)-2H-benzotriazole-5-carboxamide (PubChem CID 103861558) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-(5-hydroxy-4-methylpentyl)-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-4-methylpentyl)-2H-benzotriazole-5-carboxamide
PubChem CID103861558
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC NameN-(5-hydroxy-4-methylpentyl)-2H-benzotriazole-5-carboxamide
SMILESCC(CO)CCCNC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H18N4O2/c1-9(8-18)3-2-6-14-13(19)10-4-5-11-12(7-10)16-17-15-11/h4-5,7,9,18H,2-3,6,8H2,1H3,(H,14,19)(H,15,16,17)
InChIKeyBOPQNWICCPVUOB-UHFFFAOYSA-N
XLogP1.10
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103862038
3,4-difluoro-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103861935
4-bromo-3-hydroxy-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103874700
N-[(2R)-2-hydroxypropyl]-2H-benzotriazole-5-carboxamide
CID 83031665
4-bromo-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103862163
4-(hydroxymethyl)-N-(5-hydroxy-4-methylpentyl)benzamide
CID 106155019
N-(5-hydroxy-4-methylpentyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 103861739
N-[3-[[(2S)-butan-2-yl]amino]-3-oxopropyl]-2H-benzotriazole-5-carboxamide
CID 94816425
N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2H-benzotriazole-5-carboxamide
CID 94816424
N-(5-hydroxy-4-methylpentyl)-4-methylsulfanylbenzamide
CID 103861588
N-(1-hydroxy-3-methylbutan-2-yl)-2H-benzotriazole-5-carboxamide
CID 79252072
N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide
CID 103861972

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-4-methylpentyl)-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-(5-hydroxy-4-methylpentyl)-2H-benzotriazole-5-carboxamide (CID 103861558) is N-(5-hydroxy-4-methylpentyl)-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-(5-hydroxy-4-methylpentyl)-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-(5-hydroxy-4-methylpentyl)-2H-benzotriazole-5-carboxamide is CC(CO)CCCNC(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-(5-hydroxy-4-methylpentyl)-2H-benzotriazole-5-carboxamide?
The InChIKey is BOPQNWICCPVUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-9(8-18)3-2-6-14-13(19)10-4-5-11-12(7-10)16-17-15-11/h4-5,7,9,18H,2-3,6,8H2,1H3,(H,14,19)(H,15,16,17).
What are the key properties of N-(5-hydroxy-4-methylpentyl)-2H-benzotriazole-5-carboxamide?
N-(5-hydroxy-4-methylpentyl)-2H-benzotriazole-5-carboxamide has a molecular weight of 262.31 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-4-methylpentyl)-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 103861558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).