2-(1-cyclohexyltetrazol-5-yl)-5-methyl-2,3-dihydro-1H-1,4-benzodiazepine

C17H22N6 — CID 136754268

IUPAC2-(1-cyclohexyltetrazol-5-yl)-5-methyl-2,3-dihydro-1H-1,4-benzodiazepine
SMILESCC1=NCC(c2nnnn2C2CCCCC2)Nc2ccccc21
InChIInChI=1S/C17H22N6/c1-12-14-9-5-6-10-15(14)19-16(11-18-12)17-20-21-22-23(17)13-7-3-2-4-8-13/h5-6,9-10,13,16,19H,2-4,7-8,11H2,1H3
InChIKeyPQLSUWSMFJRSMF-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.15
Rot. Bonds2

About 2-(1-cyclohexyltetrazol-5-yl)-5-methyl-2,3-dihydro-1H-1,4-benzodiazepine

2-(1-cyclohexyltetrazol-5-yl)-5-methyl-2,3-dihydro-1H-1,4-benzodiazepine (PubChem CID 136754268) has the molecular formula C17H22N6 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-(1-cyclohexyltetrazol-5-yl)-5-methyl-2,3-dihydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name2-(1-cyclohexyltetrazol-5-yl)-5-methyl-2,3-dihydro-1H-1,4-benzodiazepine
PubChem CID136754268
Molecular FormulaC17H22N6
Molecular Weight310.40 g/mol
Exact Mass310.19
IUPAC Name2-(1-cyclohexyltetrazol-5-yl)-5-methyl-2,3-dihydro-1H-1,4-benzodiazepine
SMILESCC1=NCC(c2nnnn2C2CCCCC2)Nc2ccccc21
InChIInChI=1S/C17H22N6/c1-12-14-9-5-6-10-15(14)19-16(11-18-12)17-20-21-22-23(17)13-7-3-2-4-8-13/h5-6,9-10,13,16,19H,2-4,7-8,11H2,1H3
InChIKeyPQLSUWSMFJRSMF-UHFFFAOYSA-N
XLogP3.15
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)-5-methyl-2,3-dihydro-1H-1,4-benzodiazepine?
The IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)-5-methyl-2,3-dihydro-1H-1,4-benzodiazepine (CID 136754268) is 2-(1-cyclohexyltetrazol-5-yl)-5-methyl-2,3-dihydro-1H-1,4-benzodiazepine.
What is the SMILES notation for 2-(1-cyclohexyltetrazol-5-yl)-5-methyl-2,3-dihydro-1H-1,4-benzodiazepine?
The canonical SMILES for 2-(1-cyclohexyltetrazol-5-yl)-5-methyl-2,3-dihydro-1H-1,4-benzodiazepine is CC1=NCC(c2nnnn2C2CCCCC2)Nc2ccccc21.
What is the InChIKey of 2-(1-cyclohexyltetrazol-5-yl)-5-methyl-2,3-dihydro-1H-1,4-benzodiazepine?
The InChIKey is PQLSUWSMFJRSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6/c1-12-14-9-5-6-10-15(14)19-16(11-18-12)17-20-21-22-23(17)13-7-3-2-4-8-13/h5-6,9-10,13,16,19H,2-4,7-8,11H2,1H3.
What are the key properties of 2-(1-cyclohexyltetrazol-5-yl)-5-methyl-2,3-dihydro-1H-1,4-benzodiazepine?
2-(1-cyclohexyltetrazol-5-yl)-5-methyl-2,3-dihydro-1H-1,4-benzodiazepine has a molecular weight of 310.40 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyltetrazol-5-yl)-5-methyl-2,3-dihydro-1H-1,4-benzodiazepine is sourced from PubChem (CID 136754268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).