3-ethyl-9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane

C19H27N5 — CID 75439988

IUPAC3-ethyl-9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCCN1CCC2CCC(C1)N2Cc1ccc(-n2cncn2)c(C)c1
InChIInChI=1S/C19H27N5/c1-3-22-9-8-17-5-6-18(12-22)23(17)11-16-4-7-19(15(2)10-16)24-14-20-13-21-24/h4,7,10,13-14,17-18H,3,5-6,8-9,11-12H2,1-2H3
InChIKeyDMASMSJYAYTOPD-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.63
Rot. Bonds4

About 3-ethyl-9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane

3-ethyl-9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 75439988) has the molecular formula C19H27N5 and a molecular weight of 325.46 g/mol. Its IUPAC name is 3-ethyl-9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-ethyl-9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID75439988
Molecular FormulaC19H27N5
Molecular Weight325.46 g/mol
Exact Mass325.23
IUPAC Name3-ethyl-9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCCN1CCC2CCC(C1)N2Cc1ccc(-n2cncn2)c(C)c1
InChIInChI=1S/C19H27N5/c1-3-22-9-8-17-5-6-18(12-22)23(17)11-16-4-7-19(15(2)10-16)24-14-20-13-21-24/h4,7,10,13-14,17-18H,3,5-6,8-9,11-12H2,1-2H3
InChIKeyDMASMSJYAYTOPD-UHFFFAOYSA-N
XLogP2.63
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-ethyl-9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane (CID 75439988) is 3-ethyl-9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-ethyl-9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-ethyl-9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane is CCN1CCC2CCC(C1)N2Cc1ccc(-n2cncn2)c(C)c1.
What is the InChIKey of 3-ethyl-9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is DMASMSJYAYTOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5/c1-3-22-9-8-17-5-6-18(12-22)23(17)11-16-4-7-19(15(2)10-16)24-14-20-13-21-24/h4,7,10,13-14,17-18H,3,5-6,8-9,11-12H2,1-2H3.
What are the key properties of 3-ethyl-9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane?
3-ethyl-9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 325.46 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-9-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 75439988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).