1-(2-methylcyclohexyl)-3-[3-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)propyl]urea

C20H29N5O — CID 135368471

IUPAC1-(2-methylcyclohexyl)-3-[3-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)propyl]urea
SMILESCC1CCCCC1NC(=O)NCCCc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C20H29N5O/c1-15-9-6-7-12-17(15)22-20(26)21-14-8-13-18-23-24-19(25(18)2)16-10-4-3-5-11-16/h3-5,10-11,15,17H,6-9,12-14H2,1-2H3,(H2,21,22,26)
InChIKeyTXXKROJOCBDMLD-UHFFFAOYSA-N
MW355.49 g/mol
LogP3.29
Rot. Bonds6

About 1-(2-methylcyclohexyl)-3-[3-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)propyl]urea

1-(2-methylcyclohexyl)-3-[3-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)propyl]urea (PubChem CID 135368471) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-(2-methylcyclohexyl)-3-[3-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-methylcyclohexyl)-3-[3-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)propyl]urea
PubChem CID135368471
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name1-(2-methylcyclohexyl)-3-[3-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)propyl]urea
SMILESCC1CCCCC1NC(=O)NCCCc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C20H29N5O/c1-15-9-6-7-12-17(15)22-20(26)21-14-8-13-18-23-24-19(25(18)2)16-10-4-3-5-11-16/h3-5,10-11,15,17H,6-9,12-14H2,1-2H3,(H2,21,22,26)
InChIKeyTXXKROJOCBDMLD-UHFFFAOYSA-N
XLogP3.29
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcyclohexyl)-3-[3-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)propyl]urea?
The IUPAC name of 1-(2-methylcyclohexyl)-3-[3-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)propyl]urea (CID 135368471) is 1-(2-methylcyclohexyl)-3-[3-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)propyl]urea.
What is the SMILES notation for 1-(2-methylcyclohexyl)-3-[3-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)propyl]urea?
The canonical SMILES for 1-(2-methylcyclohexyl)-3-[3-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)propyl]urea is CC1CCCCC1NC(=O)NCCCc1nnc(-c2ccccc2)n1C.
What is the InChIKey of 1-(2-methylcyclohexyl)-3-[3-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)propyl]urea?
The InChIKey is TXXKROJOCBDMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-15-9-6-7-12-17(15)22-20(26)21-14-8-13-18-23-24-19(25(18)2)16-10-4-3-5-11-16/h3-5,10-11,15,17H,6-9,12-14H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-(2-methylcyclohexyl)-3-[3-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)propyl]urea?
1-(2-methylcyclohexyl)-3-[3-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)propyl]urea has a molecular weight of 355.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclohexyl)-3-[3-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)propyl]urea is sourced from PubChem (CID 135368471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).