N-[(2,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine

C16H22N4 — CID 4752695

IUPACN-[(2,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine
SMILESCc1ccc(C)c(CNc2nnc3n2CCCCC3)c1
InChIInChI=1S/C16H22N4/c1-12-7-8-13(2)14(10-12)11-17-16-19-18-15-6-4-3-5-9-20(15)16/h7-8,10H,3-6,9,11H2,1-2H3,(H,17,19)
InChIKeyOXVFFRRBUCHLJG-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.23
Rot. Bonds3

About N-[(2,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine

N-[(2,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine (PubChem CID 4752695) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine
PubChem CID4752695
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine
SMILESCc1ccc(C)c(CNc2nnc3n2CCCCC3)c1
InChIInChI=1S/C16H22N4/c1-12-7-8-13(2)14(10-12)11-17-16-19-18-15-6-4-3-5-9-20(15)16/h7-8,10H,3-6,9,11H2,1-2H3,(H,17,19)
InChIKeyOXVFFRRBUCHLJG-UHFFFAOYSA-N
XLogP3.23
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine (CID 4752695) is N-[(2,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine is Cc1ccc(C)c(CNc2nnc3n2CCCCC3)c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine?
The InChIKey is OXVFFRRBUCHLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-12-7-8-13(2)14(10-12)11-17-16-19-18-15-6-4-3-5-9-20(15)16/h7-8,10H,3-6,9,11H2,1-2H3,(H,17,19).
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine?
N-[(2,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine has a molecular weight of 270.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine is sourced from PubChem (CID 4752695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).