1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine

C15H21N5 — CID 71923290

IUPAC1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCC1CN(C)c2ccccc2CN1CCn1cncn1
InChIInChI=1S/C15H21N5/c1-13-9-18(2)15-6-4-3-5-14(15)10-19(13)7-8-20-12-16-11-17-20/h3-6,11-13H,7-10H2,1-2H3
InChIKeyBIDCTAXCWUMINE-UHFFFAOYSA-N
MW271.37 g/mol
LogP1.62
Rot. Bonds3

About 1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine

1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 71923290) has the molecular formula C15H21N5 and a molecular weight of 271.37 g/mol. Its IUPAC name is 1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID71923290
Molecular FormulaC15H21N5
Molecular Weight271.37 g/mol
Exact Mass271.18
IUPAC Name1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCC1CN(C)c2ccccc2CN1CCn1cncn1
InChIInChI=1S/C15H21N5/c1-13-9-18(2)15-6-4-3-5-14(15)10-19(13)7-8-20-12-16-11-17-20/h3-6,11-13H,7-10H2,1-2H3
InChIKeyBIDCTAXCWUMINE-UHFFFAOYSA-N
XLogP1.62
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine (CID 71923290) is 1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine is CC1CN(C)c2ccccc2CN1CCn1cncn1.
What is the InChIKey of 1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is BIDCTAXCWUMINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5/c1-13-9-18(2)15-6-4-3-5-14(15)10-19(13)7-8-20-12-16-11-17-20/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine?
1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 271.37 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 71923290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).