(3-phenyltriazol-4-yl)-(thiolan-2-yl)methanone

C13H13N3OS — CID 114686100

IUPAC(3-phenyltriazol-4-yl)-(thiolan-2-yl)methanone
SMILESO=C(c1cnnn1-c1ccccc1)C1CCCS1
InChIInChI=1S/C13H13N3OS/c17-13(12-7-4-8-18-12)11-9-14-15-16(11)10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2
InChIKeyDODVTJCLKOFZTH-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.35
Rot. Bonds3

About (3-phenyltriazol-4-yl)-(thiolan-2-yl)methanone

(3-phenyltriazol-4-yl)-(thiolan-2-yl)methanone (PubChem CID 114686100) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is (3-phenyltriazol-4-yl)-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name(3-phenyltriazol-4-yl)-(thiolan-2-yl)methanone
PubChem CID114686100
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name(3-phenyltriazol-4-yl)-(thiolan-2-yl)methanone
SMILESO=C(c1cnnn1-c1ccccc1)C1CCCS1
InChIInChI=1S/C13H13N3OS/c17-13(12-7-4-8-18-12)11-9-14-15-16(11)10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2
InChIKeyDODVTJCLKOFZTH-UHFFFAOYSA-N
XLogP2.35
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
(1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone
CID 114692058
(1-aminocyclopentyl)-(3-phenyltriazol-4-yl)methanone
CID 114691891
3-(oxolan-2-yl)-1-(3-phenyltriazol-4-yl)propan-1-one
CID 115806425
(5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone
CID 115806451
(3-phenyltriazol-4-yl)-(1,2,5-thiadiazol-3-yl)methanone
CID 105131202
(3-phenyltriazol-4-yl)-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 56873523
(1-amino-3-methylcyclohexyl)-(3-phenyltriazol-4-yl)methanone
CID 114692082
1-(3-phenyltriazol-4-yl)-2-thiomorpholin-3-ylethanone
CID 114692152
(3,5-dibromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 107977415
(4-aminophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691795
N-[(1R,3R)-3-aminocyclopentyl]-3-phenyltriazole-4-carboxamide;hydrochloride
CID 154887189

Frequently Asked Questions

What is the IUPAC name of (3-phenyltriazol-4-yl)-(thiolan-2-yl)methanone?
The IUPAC name of (3-phenyltriazol-4-yl)-(thiolan-2-yl)methanone (CID 114686100) is (3-phenyltriazol-4-yl)-(thiolan-2-yl)methanone.
What is the SMILES notation for (3-phenyltriazol-4-yl)-(thiolan-2-yl)methanone?
The canonical SMILES for (3-phenyltriazol-4-yl)-(thiolan-2-yl)methanone is O=C(c1cnnn1-c1ccccc1)C1CCCS1.
What is the InChIKey of (3-phenyltriazol-4-yl)-(thiolan-2-yl)methanone?
The InChIKey is DODVTJCLKOFZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c17-13(12-7-4-8-18-12)11-9-14-15-16(11)10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2.
What are the key properties of (3-phenyltriazol-4-yl)-(thiolan-2-yl)methanone?
(3-phenyltriazol-4-yl)-(thiolan-2-yl)methanone has a molecular weight of 259.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyltriazol-4-yl)-(thiolan-2-yl)methanone is sourced from PubChem (CID 114686100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).