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

C24H29N5O2 — CID 7267288

IUPAC1-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2ccc(C)cc2C)cc1
InChIInChI=1S/C24H29N5O2/c1-17-8-13-21(18(2)15-17)29(24(30)25-19-9-11-20(31-3)12-10-19)16-23-27-26-22-7-5-4-6-14-28(22)23/h8-13,15H,4-7,14,16H2,1-3H3,(H,25,30)
InChIKeyPTMIWERAPZEDMO-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.87
Rot. Bonds5

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

1-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 7267288) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID7267288
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name1-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2ccc(C)cc2C)cc1
InChIInChI=1S/C24H29N5O2/c1-17-8-13-21(18(2)15-17)29(24(30)25-19-9-11-20(31-3)12-10-19)16-23-27-26-22-7-5-4-6-14-28(22)23/h8-13,15H,4-7,14,16H2,1-3H3,(H,25,30)
InChIKeyPTMIWERAPZEDMO-UHFFFAOYSA-N
XLogP4.87
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 7267288) is 1-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-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-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is COc1ccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2ccc(C)cc2C)cc1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is PTMIWERAPZEDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-17-8-13-21(18(2)15-17)29(24(30)25-19-9-11-20(31-3)12-10-19)16-23-27-26-22-7-5-4-6-14-28(22)23/h8-13,15H,4-7,14,16H2,1-3H3,(H,25,30).
What are the key properties of 1-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 419.53 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 7267288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).