4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide

C18H22N6O3 — CID 24676670

IUPAC4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
SMILESO=C(NCc1nnc2n1CCCCC2)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N6O3/c25-18(19-11-17-22-21-16-4-2-1-3-9-23(16)17)12-5-8-14(20-13-6-7-13)15(10-12)24(26)27/h5,8,10,13,20H,1-4,6-7,9,11H2,(H,19,25)
InChIKeyWMUCLXJSWTXRIZ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.42
Rot. Bonds6

About 4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide

4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide (PubChem CID 24676670) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
PubChem CID24676670
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
SMILESO=C(NCc1nnc2n1CCCCC2)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N6O3/c25-18(19-11-17-22-21-16-4-2-1-3-9-23(16)17)12-5-8-14(20-13-6-7-13)15(10-12)24(26)27/h5,8,10,13,20H,1-4,6-7,9,11H2,(H,19,25)
InChIKeyWMUCLXJSWTXRIZ-UHFFFAOYSA-N
XLogP2.42
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
The IUPAC name of 4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide (CID 24676670) is 4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
The canonical SMILES for 4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide is O=C(NCc1nnc2n1CCCCC2)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
The InChIKey is WMUCLXJSWTXRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c25-18(19-11-17-22-21-16-4-2-1-3-9-23(16)17)12-5-8-14(20-13-6-7-13)15(10-12)24(26)27/h5,8,10,13,20H,1-4,6-7,9,11H2,(H,19,25).
What are the key properties of 4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide has a molecular weight of 370.41 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide is sourced from PubChem (CID 24676670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).