N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]azepan-4-amine

C13H18N6 — CID 103981155

IUPACN-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]azepan-4-amine
SMILESc1ncn(-c2ccc(NC3CCCNCC3)cn2)n1
InChIInChI=1S/C13H18N6/c1-2-11(5-7-14-6-1)18-12-3-4-13(16-8-12)19-10-15-9-17-19/h3-4,8-11,14,18H,1-2,5-7H2
InChIKeyXQEJXLIYWGNFBH-UHFFFAOYSA-N
MW258.33 g/mol
LogP1.22
Rot. Bonds3

About N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]azepan-4-amine

N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]azepan-4-amine (PubChem CID 103981155) has the molecular formula C13H18N6 and a molecular weight of 258.33 g/mol. Its IUPAC name is N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]azepan-4-amine.

Molecular Properties

Compound NameN-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]azepan-4-amine
PubChem CID103981155
Molecular FormulaC13H18N6
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC NameN-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]azepan-4-amine
SMILESc1ncn(-c2ccc(NC3CCCNCC3)cn2)n1
InChIInChI=1S/C13H18N6/c1-2-11(5-7-14-6-1)18-12-3-4-13(16-8-12)19-10-15-9-17-19/h3-4,8-11,14,18H,1-2,5-7H2
InChIKeyXQEJXLIYWGNFBH-UHFFFAOYSA-N
XLogP1.22
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-propan-2-ylcyclohexyl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 62708772
N-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-4-amine
CID 54906609
N-(6-piperidin-1-yl-3-pyridinyl)azepan-4-amine
CID 103981148
N-(1-propylpiperidin-4-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 43691551
N-(2-bicyclo[2.2.1]heptanyl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61310336
N-cyclohexyl-4-(1,2,4-triazol-1-yl)aniline
CID 54862655
N-[4-(1,2,4-triazol-1-yl)phenyl]cyclooctanamine
CID 60927914
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-6-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 43782808
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 62842124
5-N-(azepan-4-yl)-2-N,2-N-dimethylpyridine-2,5-diamine;trihydrochloride
CID 86775335
N-(1-cyclopropylpropyl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 64917769
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 43782804

Frequently Asked Questions

What is the IUPAC name of N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]azepan-4-amine?
The IUPAC name of N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]azepan-4-amine (CID 103981155) is N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]azepan-4-amine.
What is the SMILES notation for N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]azepan-4-amine?
The canonical SMILES for N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]azepan-4-amine is c1ncn(-c2ccc(NC3CCCNCC3)cn2)n1.
What is the InChIKey of N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]azepan-4-amine?
The InChIKey is XQEJXLIYWGNFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6/c1-2-11(5-7-14-6-1)18-12-3-4-13(16-8-12)19-10-15-9-17-19/h3-4,8-11,14,18H,1-2,5-7H2.
What are the key properties of N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]azepan-4-amine?
N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]azepan-4-amine has a molecular weight of 258.33 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]azepan-4-amine is sourced from PubChem (CID 103981155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).