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

C18H25N5O2 — CID 111722316

IUPAC1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCC1(CNC(=O)NCc2nncn2-c2ccccc2)CCCCC1O
InChIInChI=1S/C18H25N5O2/c1-18(10-6-5-9-15(18)24)12-20-17(25)19-11-16-22-21-13-23(16)14-7-3-2-4-8-14/h2-4,7-8,13,15,24H,5-6,9-12H2,1H3,(H2,19,20,25)
InChIKeyQPWVFQZIBFIPKM-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.01
Rot. Bonds5

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

1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 111722316) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID111722316
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCC1(CNC(=O)NCc2nncn2-c2ccccc2)CCCCC1O
InChIInChI=1S/C18H25N5O2/c1-18(10-6-5-9-15(18)24)12-20-17(25)19-11-16-22-21-13-23(16)14-7-3-2-4-8-14/h2-4,7-8,13,15,24H,5-6,9-12H2,1H3,(H2,19,20,25)
InChIKeyQPWVFQZIBFIPKM-UHFFFAOYSA-N
XLogP2.01
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea (CID 111722316) is 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea is CC1(CNC(=O)NCc2nncn2-c2ccccc2)CCCCC1O.
What is the InChIKey of 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is QPWVFQZIBFIPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-18(10-6-5-9-15(18)24)12-20-17(25)19-11-16-22-21-13-23(16)14-7-3-2-4-8-14/h2-4,7-8,13,15,24H,5-6,9-12H2,1H3,(H2,19,20,25).
What are the key properties of 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea?
1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 343.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 111722316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).