N-[2-(hydroxymethyl)cyclohexyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide

C17H22N4O2 — CID 110021776

IUPACN-[2-(hydroxymethyl)cyclohexyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
SMILESCn1cnc(-c2ccc(C(=O)NC3CCCCC3CO)cc2)n1
InChIInChI=1S/C17H22N4O2/c1-21-11-18-16(20-21)12-6-8-13(9-7-12)17(23)19-15-5-3-2-4-14(15)10-22/h6-9,11,14-15,22H,2-5,10H2,1H3,(H,19,23)
InChIKeyNWPDWWNNCFDLOI-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.76
Rot. Bonds4

About N-[2-(hydroxymethyl)cyclohexyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide

N-[2-(hydroxymethyl)cyclohexyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide (PubChem CID 110021776) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)cyclohexyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)cyclohexyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
PubChem CID110021776
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[2-(hydroxymethyl)cyclohexyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
SMILESCn1cnc(-c2ccc(C(=O)NC3CCCCC3CO)cc2)n1
InChIInChI=1S/C17H22N4O2/c1-21-11-18-16(20-21)12-6-8-13(9-7-12)17(23)19-15-5-3-2-4-14(15)10-22/h6-9,11,14-15,22H,2-5,10H2,1H3,(H,19,23)
InChIKeyNWPDWWNNCFDLOI-UHFFFAOYSA-N
XLogP1.76
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[2-(hydroxymethyl)cyclohexyl]benzene-1,4-dicarboxamide
CID 103798607
N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 85447885
4-(chloromethyl)-N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 106359879
4-ethoxy-N-[2-(hydroxymethyl)cyclopentyl]benzamide
CID 103751428
N-[2-(hydroxymethyl)cyclopentyl]-3,4-dimethoxybenzamide
CID 103751338
4-amino-N-[2-(hydroxymethyl)cyclopentyl]benzamide
CID 113266858
N-[2-(hydroxymethyl)cyclopentyl]pyridine-4-carboxamide
CID 103751246
4-butyl-N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 103860544
N-[2-(hydroxymethyl)cyclohexyl]-2-methyltriazole-4-carboxamide
CID 114284665
4-fluoro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methoxybenzamide
CID 99776479
N-[2-(bromomethyl)cyclohexyl]-4-methylbenzamide
CID 114179665
N-[2-(hydroxymethyl)cyclopentyl]-6-methoxypyridine-3-carboxamide
CID 113259274

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)cyclohexyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of N-[2-(hydroxymethyl)cyclohexyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide (CID 110021776) is N-[2-(hydroxymethyl)cyclohexyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for N-[2-(hydroxymethyl)cyclohexyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for N-[2-(hydroxymethyl)cyclohexyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide is Cn1cnc(-c2ccc(C(=O)NC3CCCCC3CO)cc2)n1.
What is the InChIKey of N-[2-(hydroxymethyl)cyclohexyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide?
The InChIKey is NWPDWWNNCFDLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-21-11-18-16(20-21)12-6-8-13(9-7-12)17(23)19-15-5-3-2-4-14(15)10-22/h6-9,11,14-15,22H,2-5,10H2,1H3,(H,19,23).
What are the key properties of N-[2-(hydroxymethyl)cyclohexyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide?
N-[2-(hydroxymethyl)cyclohexyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide has a molecular weight of 314.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)cyclohexyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 110021776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).