(2-butan-2-ylcyclohexyl)-(3-methyltriazol-4-yl)methanone

C14H23N3O — CID 175488733

IUPAC(2-butan-2-ylcyclohexyl)-(3-methyltriazol-4-yl)methanone
SMILESCCC(C)C1CCCCC1C(=O)c1cnnn1C
InChIInChI=1S/C14H23N3O/c1-4-10(2)11-7-5-6-8-12(11)14(18)13-9-15-16-17(13)3/h9-12H,4-8H2,1-3H3
InChIKeyOEBFVMXMGJBYHB-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.85
Rot. Bonds4

About (2-butan-2-ylcyclohexyl)-(3-methyltriazol-4-yl)methanone

(2-butan-2-ylcyclohexyl)-(3-methyltriazol-4-yl)methanone (PubChem CID 175488733) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is (2-butan-2-ylcyclohexyl)-(3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(2-butan-2-ylcyclohexyl)-(3-methyltriazol-4-yl)methanone
PubChem CID175488733
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name(2-butan-2-ylcyclohexyl)-(3-methyltriazol-4-yl)methanone
SMILESCCC(C)C1CCCCC1C(=O)c1cnnn1C
InChIInChI=1S/C14H23N3O/c1-4-10(2)11-7-5-6-8-12(11)14(18)13-9-15-16-17(13)3/h9-12H,4-8H2,1-3H3
InChIKeyOEBFVMXMGJBYHB-UHFFFAOYSA-N
XLogP2.85
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 105129398
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CID 105129401
CID 105129401
CID 105129456
CID 105129456
CID 105131356
CID 105131356
CID 105131375
CID 105131375
CID 105131398
CID 105131398
CID 113684090
CID 113684090
CID 113684316
CID 113684316
CID 114213427
CID 114213427
CID 114225574
CID 114225574
CID 130484848
CID 130484848
CID 130602667
CID 130602667

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-ylcyclohexyl)-(3-methyltriazol-4-yl)methanone?
The IUPAC name of (2-butan-2-ylcyclohexyl)-(3-methyltriazol-4-yl)methanone (CID 175488733) is (2-butan-2-ylcyclohexyl)-(3-methyltriazol-4-yl)methanone.
What is the SMILES notation for (2-butan-2-ylcyclohexyl)-(3-methyltriazol-4-yl)methanone?
The canonical SMILES for (2-butan-2-ylcyclohexyl)-(3-methyltriazol-4-yl)methanone is CCC(C)C1CCCCC1C(=O)c1cnnn1C.
What is the InChIKey of (2-butan-2-ylcyclohexyl)-(3-methyltriazol-4-yl)methanone?
The InChIKey is OEBFVMXMGJBYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-4-10(2)11-7-5-6-8-12(11)14(18)13-9-15-16-17(13)3/h9-12H,4-8H2,1-3H3.
What are the key properties of (2-butan-2-ylcyclohexyl)-(3-methyltriazol-4-yl)methanone?
(2-butan-2-ylcyclohexyl)-(3-methyltriazol-4-yl)methanone has a molecular weight of 249.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-ylcyclohexyl)-(3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 175488733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).