N-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide

C17H22N4O2 — CID 111433180

IUPACN-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide
SMILESO=C(NCC1(O)CCCCCC1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C17H22N4O2/c22-16(18-13-17(23)10-6-1-2-7-11-17)15-12-21(20-19-15)14-8-4-3-5-9-14/h3-5,8-9,12,23H,1-2,6-7,10-11,13H2,(H,18,22)
InChIKeyBUDRLPJYFHLZNK-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.08
Rot. Bonds4

About N-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide

N-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide (PubChem CID 111433180) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide
PubChem CID111433180
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide
SMILESO=C(NCC1(O)CCCCCC1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C17H22N4O2/c22-16(18-13-17(23)10-6-1-2-7-11-17)15-12-21(20-19-15)14-8-4-3-5-9-14/h3-5,8-9,12,23H,1-2,6-7,10-11,13H2,(H,18,22)
InChIKeyBUDRLPJYFHLZNK-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1-phenyltriazole-4-carboxamide;hydrochloride
CID 120890524
N-[1-(aminomethyl)cyclopentyl]-1-phenyltriazole-4-carboxamide;hydrochloride
CID 119566010
N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide
CID 106843500
N-[(1-hydroxycyclohexyl)methyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 56881683
1-[(1-hydroxycyclohexyl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 110936520
methyl 2-[(1-phenyltriazole-4-carbonyl)amino]acetate
CID 43066587
N-(1-oxaspiro[4.5]decan-3-yl)-1-phenyltriazole-4-carboxamide
CID 56901358
N-(2-amino-2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride
CID 119627298
N-cyano-1-phenyltriazole-4-carboxamide
CID 79194691
6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid
CID 119220200
3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid
CID 43360787
N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide
CID 66169267

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide?
The IUPAC name of N-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide (CID 111433180) is N-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide is O=C(NCC1(O)CCCCCC1)c1cn(-c2ccccc2)nn1.
What is the InChIKey of N-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide?
The InChIKey is BUDRLPJYFHLZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c22-16(18-13-17(23)10-6-1-2-7-11-17)15-12-21(20-19-15)14-8-4-3-5-9-14/h3-5,8-9,12,23H,1-2,6-7,10-11,13H2,(H,18,22).
What are the key properties of N-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide?
N-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 111433180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).