1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea

C16H21N5O — CID 110874889

IUPAC1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cnnn1-c1ccccc1)NC1CCCCC1
InChIInChI=1S/C16H21N5O/c22-16(19-13-7-3-1-4-8-13)17-11-15-12-18-20-21(15)14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,17,19,22)
InChIKeyLDCJOPOLTHIKCB-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.40
Rot. Bonds4

About 1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea

1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea (PubChem CID 110874889) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea
PubChem CID110874889
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cnnn1-c1ccccc1)NC1CCCCC1
InChIInChI=1S/C16H21N5O/c22-16(19-13-7-3-1-4-8-13)17-11-15-12-18-20-21(15)14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,17,19,22)
InChIKeyLDCJOPOLTHIKCB-UHFFFAOYSA-N
XLogP2.40
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea?
The IUPAC name of 1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea (CID 110874889) is 1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea is O=C(NCc1cnnn1-c1ccccc1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea?
The InChIKey is LDCJOPOLTHIKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c22-16(19-13-7-3-1-4-8-13)17-11-15-12-18-20-21(15)14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,17,19,22).
What are the key properties of 1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea?
1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea has a molecular weight of 299.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea is sourced from PubChem (CID 110874889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).