1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[(1S,2R)-2-phenylcyclohexyl]urea

C17H23N5O — CID 164636865

IUPAC1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[(1S,2R)-2-phenylcyclohexyl]urea
SMILESCc1nc(NC(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)nn1C
InChIInChI=1S/C17H23N5O/c1-12-18-16(21-22(12)2)20-17(23)19-15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-11H2,1-2H3,(H2,19,20,21,23)/t14-,15+/m1/s1
InChIKeyKXPGAUJKQDUPTQ-CABCVRRESA-N
MW313.41 g/mol
LogP2.97
Rot. Bonds3

About 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[(1S,2R)-2-phenylcyclohexyl]urea

1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[(1S,2R)-2-phenylcyclohexyl]urea (PubChem CID 164636865) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[(1S,2R)-2-phenylcyclohexyl]urea.

Molecular Properties

Compound Name1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[(1S,2R)-2-phenylcyclohexyl]urea
PubChem CID164636865
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[(1S,2R)-2-phenylcyclohexyl]urea
SMILESCc1nc(NC(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)nn1C
InChIInChI=1S/C17H23N5O/c1-12-18-16(21-22(12)2)20-17(23)19-15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-11H2,1-2H3,(H2,19,20,21,23)/t14-,15+/m1/s1
InChIKeyKXPGAUJKQDUPTQ-CABCVRRESA-N
XLogP2.97
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[(1S,2R)-2-phenylcyclohexyl]urea?
The IUPAC name of 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[(1S,2R)-2-phenylcyclohexyl]urea (CID 164636865) is 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[(1S,2R)-2-phenylcyclohexyl]urea.
What is the SMILES notation for 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[(1S,2R)-2-phenylcyclohexyl]urea?
The canonical SMILES for 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[(1S,2R)-2-phenylcyclohexyl]urea is Cc1nc(NC(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)nn1C.
What is the InChIKey of 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[(1S,2R)-2-phenylcyclohexyl]urea?
The InChIKey is KXPGAUJKQDUPTQ-CABCVRRESA-N. The full InChI is InChI=1S/C17H23N5O/c1-12-18-16(21-22(12)2)20-17(23)19-15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-11H2,1-2H3,(H2,19,20,21,23)/t14-,15+/m1/s1.
What are the key properties of 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[(1S,2R)-2-phenylcyclohexyl]urea?
1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[(1S,2R)-2-phenylcyclohexyl]urea has a molecular weight of 313.41 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[(1S,2R)-2-phenylcyclohexyl]urea is sourced from PubChem (CID 164636865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).