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

C14H18N4 — CID 71977069

IUPAC1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESc1ccc2c(c1)CCCCN2CCn1cncn1
InChIInChI=1S/C14H18N4/c1-2-7-14-13(5-1)6-3-4-8-17(14)9-10-18-12-15-11-16-18/h1-2,5,7,11-12H,3-4,6,8-10H2
InChIKeyDQXRSNMRWPMDPY-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.12
Rot. Bonds3

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

1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 71977069) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID71977069
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESc1ccc2c(c1)CCCCN2CCn1cncn1
InChIInChI=1S/C14H18N4/c1-2-7-14-13(5-1)6-3-4-8-17(14)9-10-18-12-15-11-16-18/h1-2,5,7,11-12H,3-4,6,8-10H2
InChIKeyDQXRSNMRWPMDPY-UHFFFAOYSA-N
XLogP2.12
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine (CID 71977069) is 1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine is c1ccc2c(c1)CCCCN2CCn1cncn1.
What is the InChIKey of 1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is DQXRSNMRWPMDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-2-7-14-13(5-1)6-3-4-8-17(14)9-10-18-12-15-11-16-18/h1-2,5,7,11-12H,3-4,6,8-10H2.
What are the key properties of 1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine?
1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 242.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,4-triazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 71977069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).