3-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

C19H25Cl2N5O — CID 7566011

IUPAC3-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCCCCNC(=O)N(Cc1nnc2n1CCCCC2)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H25Cl2N5O/c1-2-3-10-22-19(27)26(16-9-8-14(20)12-15(16)21)13-18-24-23-17-7-5-4-6-11-25(17)18/h8-9,12H,2-7,10-11,13H2,1H3,(H,22,27)
InChIKeyIXBVXILOANKDMP-UHFFFAOYSA-N
MW410.35 g/mol
LogP4.83
Rot. Bonds6

About 3-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

3-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 7566011) has the molecular formula C19H25Cl2N5O and a molecular weight of 410.35 g/mol. Its IUPAC name is 3-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID7566011
Molecular FormulaC19H25Cl2N5O
Molecular Weight410.35 g/mol
Exact Mass409.14
IUPAC Name3-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCCCCNC(=O)N(Cc1nnc2n1CCCCC2)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H25Cl2N5O/c1-2-3-10-22-19(27)26(16-9-8-14(20)12-15(16)21)13-18-24-23-17-7-5-4-6-11-25(17)18/h8-9,12H,2-7,10-11,13H2,1H3,(H,22,27)
InChIKeyIXBVXILOANKDMP-UHFFFAOYSA-N
XLogP4.83
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea 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-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 3-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 7566011) is 3-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.
What is the SMILES notation for 3-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 3-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is CCCCNC(=O)N(Cc1nnc2n1CCCCC2)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is IXBVXILOANKDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N5O/c1-2-3-10-22-19(27)26(16-9-8-14(20)12-15(16)21)13-18-24-23-17-7-5-4-6-11-25(17)18/h8-9,12H,2-7,10-11,13H2,1H3,(H,22,27).
What are the key properties of 3-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
3-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 410.35 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 7566011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).