1-cycloheptyl-1-[[4-(triazol-1-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea

C26H33N5O — CID 11796952

IUPAC1-cycloheptyl-1-[[4-(triazol-1-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(-n3ccnn3)cc2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C26H33N5O/c1-19-16-20(2)25(21(3)17-19)28-26(32)30(23-8-6-4-5-7-9-23)18-22-10-12-24(13-11-22)31-15-14-27-29-31/h10-17,23H,4-9,18H2,1-3H3,(H,28,32)
InChIKeyBCSOAOKLWFTXGN-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.95
Rot. Bonds5

About 1-cycloheptyl-1-[[4-(triazol-1-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea

1-cycloheptyl-1-[[4-(triazol-1-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 11796952) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-cycloheptyl-1-[[4-(triazol-1-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-cycloheptyl-1-[[4-(triazol-1-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID11796952
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name1-cycloheptyl-1-[[4-(triazol-1-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(-n3ccnn3)cc2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C26H33N5O/c1-19-16-20(2)25(21(3)17-19)28-26(32)30(23-8-6-4-5-7-9-23)18-22-10-12-24(13-11-22)31-15-14-27-29-31/h10-17,23H,4-9,18H2,1-3H3,(H,28,32)
InChIKeyBCSOAOKLWFTXGN-UHFFFAOYSA-N
XLogP5.95
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-[[4-(triazol-1-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-cycloheptyl-1-[[4-(triazol-1-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (CID 11796952) is 1-cycloheptyl-1-[[4-(triazol-1-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-cycloheptyl-1-[[4-(triazol-1-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-cycloheptyl-1-[[4-(triazol-1-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N(Cc2ccc(-n3ccnn3)cc2)C2CCCCCC2)c(C)c1.
What is the InChIKey of 1-cycloheptyl-1-[[4-(triazol-1-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is BCSOAOKLWFTXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c1-19-16-20(2)25(21(3)17-19)28-26(32)30(23-8-6-4-5-7-9-23)18-22-10-12-24(13-11-22)31-15-14-27-29-31/h10-17,23H,4-9,18H2,1-3H3,(H,28,32).
What are the key properties of 1-cycloheptyl-1-[[4-(triazol-1-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
1-cycloheptyl-1-[[4-(triazol-1-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 431.58 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-[[4-(triazol-1-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 11796952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).