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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Related Compounds

1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea
CID 97055329
(4aR,7aS)-N-[(1-phenyltriazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 97051060
1-(oxan-4-yl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
CID 121198162
N-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine
CID 154863068
1-amino-3-[(1-phenyltriazol-4-yl)methyl]thiourea
CID 178054642
1-methyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]-3-[(1-phenyltriazol-4-yl)methyl]urea
CID 97320456
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 111630456
1-cyclohex-2-en-1-yl-3-[2-(1-methylpyrazol-3-yl)ethyl]urea
CID 127864776
2-[4-[(cyclobutylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458679
N-[(1-pyridin-4-yltriazol-4-yl)methyl]cyclopentanecarboxamide
CID 121195905
2-(1-phenyltriazol-4-yl)ethanol
CID 62400146
N-cyclobutyl-N-(2-hydroxyethyl)-1-phenyltriazole-4-carboxamide
CID 102684340

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).