cis-(3S,5R)-3-methyl-5-(1-methyltriazol-4-yl)-4-prop-2-enylcyclohexan-1-one

C13H19N3O — CID 177071389

IUPACcis-(3S,5R)-3-methyl-5-(1-methyltriazol-4-yl)-4-prop-2-enylcyclohexan-1-one
SMILESC=CCC1[C@@H](C)CC(=O)C[C@H]1c1cn(C)nn1
InChIInChI=1S/C13H19N3O/c1-4-5-11-9(2)6-10(17)7-12(11)13-8-16(3)15-14-13/h4,8-9,11-12H,1,5-7H2,2-3H3/t9-,11?,12+/m0/s1
InChIKeyBNBSHWKQEVDGJV-VSJGMXPKSA-N
MW233.31 g/mol
LogP2.09
Rot. Bonds3

About cis-(3S,5R)-3-methyl-5-(1-methyltriazol-4-yl)-4-prop-2-enylcyclohexan-1-one

cis-(3S,5R)-3-methyl-5-(1-methyltriazol-4-yl)-4-prop-2-enylcyclohexan-1-one (PubChem CID 177071389) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is cis-(3S,5R)-3-methyl-5-(1-methyltriazol-4-yl)-4-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,5R)-3-methyl-5-(1-methyltriazol-4-yl)-4-prop-2-enylcyclohexan-1-one
PubChem CID177071389
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Namecis-(3S,5R)-3-methyl-5-(1-methyltriazol-4-yl)-4-prop-2-enylcyclohexan-1-one
SMILESC=CCC1[C@@H](C)CC(=O)C[C@H]1c1cn(C)nn1
InChIInChI=1S/C13H19N3O/c1-4-5-11-9(2)6-10(17)7-12(11)13-8-16(3)15-14-13/h4,8-9,11-12H,1,5-7H2,2-3H3/t9-,11?,12+/m0/s1
InChIKeyBNBSHWKQEVDGJV-VSJGMXPKSA-N
XLogP2.09
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
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 cis-(3S,5R)-3-methyl-5-(1-methyltriazol-4-yl)-4-prop-2-enylcyclohexan-1-one?
The IUPAC name of cis-(3S,5R)-3-methyl-5-(1-methyltriazol-4-yl)-4-prop-2-enylcyclohexan-1-one (CID 177071389) is cis-(3S,5R)-3-methyl-5-(1-methyltriazol-4-yl)-4-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for cis-(3S,5R)-3-methyl-5-(1-methyltriazol-4-yl)-4-prop-2-enylcyclohexan-1-one?
The canonical SMILES for cis-(3S,5R)-3-methyl-5-(1-methyltriazol-4-yl)-4-prop-2-enylcyclohexan-1-one is C=CCC1[C@@H](C)CC(=O)C[C@H]1c1cn(C)nn1.
What is the InChIKey of cis-(3S,5R)-3-methyl-5-(1-methyltriazol-4-yl)-4-prop-2-enylcyclohexan-1-one?
The InChIKey is BNBSHWKQEVDGJV-VSJGMXPKSA-N. The full InChI is InChI=1S/C13H19N3O/c1-4-5-11-9(2)6-10(17)7-12(11)13-8-16(3)15-14-13/h4,8-9,11-12H,1,5-7H2,2-3H3/t9-,11?,12+/m0/s1.
What are the key properties of cis-(3S,5R)-3-methyl-5-(1-methyltriazol-4-yl)-4-prop-2-enylcyclohexan-1-one?
cis-(3S,5R)-3-methyl-5-(1-methyltriazol-4-yl)-4-prop-2-enylcyclohexan-1-one has a molecular weight of 233.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-3-methyl-5-(1-methyltriazol-4-yl)-4-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 177071389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).