1-(3-propyltriazol-4-yl)-2-(thian-4-yl)ethanone

C12H19N3OS — CID 105129509

IUPAC1-(3-propyltriazol-4-yl)-2-(thian-4-yl)ethanone
SMILESCCCn1nncc1C(=O)CC1CCSCC1
InChIInChI=1S/C12H19N3OS/c1-2-5-15-11(9-13-14-15)12(16)8-10-3-6-17-7-4-10/h9-10H,2-8H2,1H3
InChIKeyIEBQUQBJNTYOOV-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.40
Rot. Bonds5

About 1-(3-propyltriazol-4-yl)-2-(thian-4-yl)ethanone

1-(3-propyltriazol-4-yl)-2-(thian-4-yl)ethanone (PubChem CID 105129509) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-(3-propyltriazol-4-yl)-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-propyltriazol-4-yl)-2-(thian-4-yl)ethanone
PubChem CID105129509
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name1-(3-propyltriazol-4-yl)-2-(thian-4-yl)ethanone
SMILESCCCn1nncc1C(=O)CC1CCSCC1
InChIInChI=1S/C12H19N3OS/c1-2-5-15-11(9-13-14-15)12(16)8-10-3-6-17-7-4-10/h9-10H,2-8H2,1H3
InChIKeyIEBQUQBJNTYOOV-UHFFFAOYSA-N
XLogP2.40
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4,4-Difluorocyclohexyl)-(3-propyltriazol-4-yl)methanone
CID 113684090
3-Methyl-1-[3-(2-methylpropyl)triazol-4-yl]butan-1-one
CID 137470684
2-Methyl-1-[3-(2-methylpropyl)triazol-4-yl]propan-1-one
CID 140915653
(2-Butan-2-ylcyclohexyl)-(3-methyltriazol-4-yl)methanone
CID 175488733
1-[3-(Cyclohexylmethyl)triazol-4-yl]ethanone
CID 84675459
(3-Ethyltriazol-4-yl)-piperidin-3-ylmethanone
CID 84734247
1-(3-Ethyltriazol-4-yl)-2-piperidin-4-ylethanone
CID 84735384
Piperidin-3-yl-(3-propan-2-yltriazol-4-yl)methanone
CID 84735387
2-Cyclobutyl-1-(3-propyltriazol-4-yl)ethanone
CID 103168087
2-Cyclobutyl-1-(3-methyltriazol-4-yl)ethanone
CID 103168109
(5,6-Dimethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone
CID 103344787
(5,6-Dimethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone
CID 103344934

Frequently Asked Questions

What is the IUPAC name of 1-(3-propyltriazol-4-yl)-2-(thian-4-yl)ethanone?
The IUPAC name of 1-(3-propyltriazol-4-yl)-2-(thian-4-yl)ethanone (CID 105129509) is 1-(3-propyltriazol-4-yl)-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-(3-propyltriazol-4-yl)-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-(3-propyltriazol-4-yl)-2-(thian-4-yl)ethanone is CCCn1nncc1C(=O)CC1CCSCC1.
What is the InChIKey of 1-(3-propyltriazol-4-yl)-2-(thian-4-yl)ethanone?
The InChIKey is IEBQUQBJNTYOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-2-5-15-11(9-13-14-15)12(16)8-10-3-6-17-7-4-10/h9-10H,2-8H2,1H3.
What are the key properties of 1-(3-propyltriazol-4-yl)-2-(thian-4-yl)ethanone?
1-(3-propyltriazol-4-yl)-2-(thian-4-yl)ethanone has a molecular weight of 253.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propyltriazol-4-yl)-2-(thian-4-yl)ethanone is sourced from PubChem (CID 105129509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).