8-chloro-1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine

C14H17ClN4 — CID 136530547

IUPAC8-chloro-1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESClc1ccc2c(c1)N(CCn1cncn1)CCCC2
InChIInChI=1S/C14H17ClN4/c15-13-5-4-12-3-1-2-6-18(14(12)9-13)7-8-19-11-16-10-17-19/h4-5,9-11H,1-3,6-8H2
InChIKeyKINAFFNKYDHQJW-UHFFFAOYSA-N
MW276.77 g/mol
LogP2.77
Rot. Bonds3

About 8-chloro-1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine

8-chloro-1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 136530547) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is 8-chloro-1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name8-chloro-1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID136530547
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name8-chloro-1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESClc1ccc2c(c1)N(CCn1cncn1)CCCC2
InChIInChI=1S/C14H17ClN4/c15-13-5-4-12-3-1-2-6-18(14(12)9-13)7-8-19-11-16-10-17-19/h4-5,9-11H,1-3,6-8H2
InChIKeyKINAFFNKYDHQJW-UHFFFAOYSA-N
XLogP2.77
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 8-chloro-1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine (CID 136530547) is 8-chloro-1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 8-chloro-1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 8-chloro-1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine is Clc1ccc2c(c1)N(CCn1cncn1)CCCC2.
What is the InChIKey of 8-chloro-1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is KINAFFNKYDHQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c15-13-5-4-12-3-1-2-6-18(14(12)9-13)7-8-19-11-16-10-17-19/h4-5,9-11H,1-3,6-8H2.
What are the key properties of 8-chloro-1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine?
8-chloro-1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 276.77 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 136530547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).