N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide

C17H30N6 — CID 75532654

IUPACN-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide
SMILESCCCCN/C(=N\Cc1nnc2n1CCCCC2)N1CCCC1
InChIInChI=1S/C17H30N6/c1-2-3-10-18-17(22-11-7-8-12-22)19-14-16-21-20-15-9-5-4-6-13-23(15)16/h2-14H2,1H3,(H,18,19)
InChIKeyMDURDTUFGSPERK-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.35
Rot. Bonds5

About N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide

N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 75532654) has the molecular formula C17H30N6 and a molecular weight of 318.47 g/mol. Its IUPAC name is N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide
PubChem CID75532654
Molecular FormulaC17H30N6
Molecular Weight318.47 g/mol
Exact Mass318.25
IUPAC NameN-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide
SMILESCCCCN/C(=N\Cc1nnc2n1CCCCC2)N1CCCC1
InChIInChI=1S/C17H30N6/c1-2-3-10-18-17(22-11-7-8-12-22)19-14-16-21-20-15-9-5-4-6-13-23(15)16/h2-14H2,1H3,(H,18,19)
InChIKeyMDURDTUFGSPERK-UHFFFAOYSA-N
XLogP2.35
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine
CID 3478630
5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-ylmethanamine
CID 4961908
1-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)propan-1-amine
CID 43470335
6,7,8,9-Tetrahydro-3-methyl-5H-1,2,4-triazolo(4,3-d)(1,4)diazepine
CID 59006429
N,3-Dimethyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-amine
CID 91910787
2-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)ethan-1-amine
CID 16370764
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}propan-1-amine hydrochloride
CID 54595449
2-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)pyrrolidine dihydrochloride
CID 146155427
[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
3-Methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-amine
CID 91910726
1-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-yl)(1R)ethylamine
CID 16391434
1-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 71936024

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide (CID 75532654) is N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide is CCCCN/C(=N\Cc1nnc2n1CCCCC2)N1CCCC1.
What is the InChIKey of N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is MDURDTUFGSPERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6/c1-2-3-10-18-17(22-11-7-8-12-22)19-14-16-21-20-15-9-5-4-6-13-23(15)16/h2-14H2,1H3,(H,18,19).
What are the key properties of N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide?
N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 318.47 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 75532654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).