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

C22H25N5O — CID 2370829

IUPAC1-(2-methylphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCc1ccccc1N(Cc1nnc2n1CCCCC2)C(=O)Nc1ccccc1
InChIInChI=1S/C22H25N5O/c1-17-10-7-8-13-19(17)27(22(28)23-18-11-4-2-5-12-18)16-21-25-24-20-14-6-3-9-15-26(20)21/h2,4-5,7-8,10-13H,3,6,9,14-16H2,1H3,(H,23,28)
InChIKeyFGFDOGNADXENRP-UHFFFAOYSA-N
MW375.48 g/mol
LogP4.55
Rot. Bonds4

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

1-(2-methylphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 2370829) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID2370829
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name1-(2-methylphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCc1ccccc1N(Cc1nnc2n1CCCCC2)C(=O)Nc1ccccc1
InChIInChI=1S/C22H25N5O/c1-17-10-7-8-13-19(17)27(22(28)23-18-11-4-2-5-12-18)16-21-25-24-20-14-6-3-9-15-26(20)21/h2,4-5,7-8,10-13H,3,6,9,14-16H2,1H3,(H,23,28)
InChIKeyFGFDOGNADXENRP-UHFFFAOYSA-N
XLogP4.55
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 1-(2-methylphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 2370829) is 1-(2-methylphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 1-(2-methylphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is Cc1ccccc1N(Cc1nnc2n1CCCCC2)C(=O)Nc1ccccc1.
What is the InChIKey of 1-(2-methylphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is FGFDOGNADXENRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-17-10-7-8-13-19(17)27(22(28)23-18-11-4-2-5-12-18)16-21-25-24-20-14-6-3-9-15-26(20)21/h2,4-5,7-8,10-13H,3,6,9,14-16H2,1H3,(H,23,28).
What are the key properties of 1-(2-methylphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-(2-methylphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 375.48 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 2370829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).