N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxepan-4-amine

C15H20N4O — CID 65081861

IUPACN-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxepan-4-amine
SMILESc1cc(Cn2cncn2)cc(NC2CCCOCC2)c1
InChIInChI=1S/C15H20N4O/c1-3-13(10-19-12-16-11-17-19)9-15(4-1)18-14-5-2-7-20-8-6-14/h1,3-4,9,11-12,14,18H,2,5-8,10H2
InChIKeyKRYPEVHQJDDWFO-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.31
Rot. Bonds4

About N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxepan-4-amine

N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxepan-4-amine (PubChem CID 65081861) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxepan-4-amine.

Molecular Properties

Compound NameN-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxepan-4-amine
PubChem CID65081861
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC NameN-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxepan-4-amine
SMILESc1cc(Cn2cncn2)cc(NC2CCCOCC2)c1
InChIInChI=1S/C15H20N4O/c1-3-13(10-19-12-16-11-17-19)9-15(4-1)18-14-5-2-7-20-8-6-14/h1,3-4,9,11-12,14,18H,2,5-8,10H2
InChIKeyKRYPEVHQJDDWFO-UHFFFAOYSA-N
XLogP2.31
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-dimethylcyclohexyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 60932026
1,5-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-amine
CID 81466455
N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866198
N-[4-(pyrazol-1-ylmethyl)phenyl]oxepan-4-amine
CID 65081807
N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine
CID 62446621
N-(3-methylsulfanylphenyl)oxepan-4-amine
CID 65076766
N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-2-carboxamide
CID 60944276
N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-4-carboxamide;dihydrochloride
CID 119852249
N-(3-propan-2-ylphenyl)oxepan-4-amine
CID 65076670
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine
CID 65081489
N-[3-(chloromethyl)phenyl]oxolan-3-amine
CID 65023855
tert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate
CID 103936436

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxepan-4-amine?
The IUPAC name of N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxepan-4-amine (CID 65081861) is N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxepan-4-amine.
What is the SMILES notation for N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxepan-4-amine?
The canonical SMILES for N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxepan-4-amine is c1cc(Cn2cncn2)cc(NC2CCCOCC2)c1.
What is the InChIKey of N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxepan-4-amine?
The InChIKey is KRYPEVHQJDDWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-3-13(10-19-12-16-11-17-19)9-15(4-1)18-14-5-2-7-20-8-6-14/h1,3-4,9,11-12,14,18H,2,5-8,10H2.
What are the key properties of N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxepan-4-amine?
N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxepan-4-amine has a molecular weight of 272.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxepan-4-amine is sourced from PubChem (CID 65081861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).