3-propan-2-yl-7-(1-propylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C17H31N5 — CID 56853064

IUPAC3-propan-2-yl-7-(1-propylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCCCN1CCC(N2CCc3nnc(C(C)C)n3CC2)CC1
InChIInChI=1S/C17H31N5/c1-4-8-20-9-5-15(6-10-20)21-11-7-16-18-19-17(14(2)3)22(16)13-12-21/h14-15H,4-13H2,1-3H3
InChIKeyYEEAZMFHZRJUAM-UHFFFAOYSA-N
MW305.47 g/mol
LogP2.13
Rot. Bonds4

About 3-propan-2-yl-7-(1-propylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

3-propan-2-yl-7-(1-propylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 56853064) has the molecular formula C17H31N5 and a molecular weight of 305.47 g/mol. Its IUPAC name is 3-propan-2-yl-7-(1-propylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-propan-2-yl-7-(1-propylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID56853064
Molecular FormulaC17H31N5
Molecular Weight305.47 g/mol
Exact Mass305.26
IUPAC Name3-propan-2-yl-7-(1-propylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCCCN1CCC(N2CCc3nnc(C(C)C)n3CC2)CC1
InChIInChI=1S/C17H31N5/c1-4-8-20-9-5-15(6-10-20)21-11-7-16-18-19-17(14(2)3)22(16)13-12-21/h14-15H,4-13H2,1-3H3
InChIKeyYEEAZMFHZRJUAM-UHFFFAOYSA-N
XLogP2.13
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-propan-2-yl-7-(1-propylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine with MolForge

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

Launch Full Analysis

Related Compounds

1-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)propan-1-amine
CID 43470335
N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-N-methylpropan-2-amine
CID 97381616
1-[3-[1-(Cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110263069
3-[2-(4-methylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2316790
[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]amine dihydrochloride
CID 56722252
1-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-yl)(1R)ethylamine
CID 16391434
1-{[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}azepane
CID 72904005
N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376623
Ethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate
CID 42239719
3-[1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 45891004
3-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 53529191
7-Ethyl-3-[1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 124052593

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-7-(1-propylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-propan-2-yl-7-(1-propylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 56853064) is 3-propan-2-yl-7-(1-propylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-propan-2-yl-7-(1-propylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-propan-2-yl-7-(1-propylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is CCCN1CCC(N2CCc3nnc(C(C)C)n3CC2)CC1.
What is the InChIKey of 3-propan-2-yl-7-(1-propylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is YEEAZMFHZRJUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5/c1-4-8-20-9-5-15(6-10-20)21-11-7-16-18-19-17(14(2)3)22(16)13-12-21/h14-15H,4-13H2,1-3H3.
What are the key properties of 3-propan-2-yl-7-(1-propylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-propan-2-yl-7-(1-propylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 305.47 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-7-(1-propylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 56853064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).