1-[(1S)-cyclohex-2-en-1-yl]-3-[(1-phenyltriazol-4-yl)methyl]urea

C16H19N5O — CID 97223856

IUPAC1-[(1S)-cyclohex-2-en-1-yl]-3-[(1-phenyltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2ccccc2)nn1)N[C@@H]1C=CCCC1
InChIInChI=1S/C16H19N5O/c22-16(18-13-7-3-1-4-8-13)17-11-14-12-21(20-19-14)15-9-5-2-6-10-15/h2-3,5-7,9-10,12-13H,1,4,8,11H2,(H2,17,18,22)/t13-/m1/s1
InChIKeyRIZMNLIKSBGQEB-CYBMUJFWSA-N
MW297.36 g/mol
LogP2.18
Rot. Bonds4

About 1-[(1S)-cyclohex-2-en-1-yl]-3-[(1-phenyltriazol-4-yl)methyl]urea

1-[(1S)-cyclohex-2-en-1-yl]-3-[(1-phenyltriazol-4-yl)methyl]urea (PubChem CID 97223856) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[(1S)-cyclohex-2-en-1-yl]-3-[(1-phenyltriazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1S)-cyclohex-2-en-1-yl]-3-[(1-phenyltriazol-4-yl)methyl]urea
PubChem CID97223856
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name1-[(1S)-cyclohex-2-en-1-yl]-3-[(1-phenyltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2ccccc2)nn1)N[C@@H]1C=CCCC1
InChIInChI=1S/C16H19N5O/c22-16(18-13-7-3-1-4-8-13)17-11-14-12-21(20-19-14)15-9-5-2-6-10-15/h2-3,5-7,9-10,12-13H,1,4,8,11H2,(H2,17,18,22)/t13-/m1/s1
InChIKeyRIZMNLIKSBGQEB-CYBMUJFWSA-N
XLogP2.18
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-cyclohex-2-en-1-yl]-3-[(1-phenyltriazol-4-yl)methyl]urea?
The IUPAC name of 1-[(1S)-cyclohex-2-en-1-yl]-3-[(1-phenyltriazol-4-yl)methyl]urea (CID 97223856) is 1-[(1S)-cyclohex-2-en-1-yl]-3-[(1-phenyltriazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[(1S)-cyclohex-2-en-1-yl]-3-[(1-phenyltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(1S)-cyclohex-2-en-1-yl]-3-[(1-phenyltriazol-4-yl)methyl]urea is O=C(NCc1cn(-c2ccccc2)nn1)N[C@@H]1C=CCCC1.
What is the InChIKey of 1-[(1S)-cyclohex-2-en-1-yl]-3-[(1-phenyltriazol-4-yl)methyl]urea?
The InChIKey is RIZMNLIKSBGQEB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N5O/c22-16(18-13-7-3-1-4-8-13)17-11-14-12-21(20-19-14)15-9-5-2-6-10-15/h2-3,5-7,9-10,12-13H,1,4,8,11H2,(H2,17,18,22)/t13-/m1/s1.
What are the key properties of 1-[(1S)-cyclohex-2-en-1-yl]-3-[(1-phenyltriazol-4-yl)methyl]urea?
1-[(1S)-cyclohex-2-en-1-yl]-3-[(1-phenyltriazol-4-yl)methyl]urea has a molecular weight of 297.36 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-cyclohex-2-en-1-yl]-3-[(1-phenyltriazol-4-yl)methyl]urea is sourced from PubChem (CID 97223856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).