1,4-dithian-2-yl-(3-propyltriazol-4-yl)methanone

C10H15N3OS2 — CID 114686048

IUPAC1,4-dithian-2-yl-(3-propyltriazol-4-yl)methanone
SMILESCCCn1nncc1C(=O)C1CSCCS1
InChIInChI=1S/C10H15N3OS2/c1-2-3-13-8(6-11-12-13)10(14)9-7-15-4-5-16-9/h6,9H,2-5,7H2,1H3
InChIKeyZMOGTOXFYCKMFE-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.72
Rot. Bonds4

About 1,4-dithian-2-yl-(3-propyltriazol-4-yl)methanone

1,4-dithian-2-yl-(3-propyltriazol-4-yl)methanone (PubChem CID 114686048) has the molecular formula C10H15N3OS2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 1,4-dithian-2-yl-(3-propyltriazol-4-yl)methanone.

Molecular Properties

Compound Name1,4-dithian-2-yl-(3-propyltriazol-4-yl)methanone
PubChem CID114686048
Molecular FormulaC10H15N3OS2
Molecular Weight257.38 g/mol
Exact Mass257.07
IUPAC Name1,4-dithian-2-yl-(3-propyltriazol-4-yl)methanone
SMILESCCCn1nncc1C(=O)C1CSCCS1
InChIInChI=1S/C10H15N3OS2/c1-2-3-13-8(6-11-12-13)10(14)9-7-15-4-5-16-9/h6,9H,2-5,7H2,1H3
InChIKeyZMOGTOXFYCKMFE-UHFFFAOYSA-N
XLogP1.72
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,4-dithian-2-yl-(3-propyltriazol-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,3-Trifluoro-1-(3-propyltriazol-4-yl)propan-1-one
CID 114685668
1-[1-(3-Ethylsulfanylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 116103077
1-{1-[3-(Ethylthio)propyl]-1h-1,2,3-triazol-4-yl}-2,2-difluoroethanone
CID 164663103
1-(3-Ethyltriazol-4-yl)propan-1-one
CID 126974246
1-[3-(2-Methylpropyl)triazol-4-yl]propan-1-one
CID 145288640
1-(1-Methyltriazol-4-yl)-4-sulfanylbutan-1-one
CID 167705749
1-(3-Propan-2-yltriazol-4-yl)propan-1-one
CID 174702334
(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
2-Methyl-1-(3-propyltriazol-4-yl)prop-2-en-1-one
CID 103446456
(4-Methylthiomorpholin-3-yl)-(3-propyltriazol-4-yl)methanone
CID 103595259
(4-Methylthiomorpholin-3-yl)-(3-methyltriazol-4-yl)methanone
CID 103595406

Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl-(3-propyltriazol-4-yl)methanone?
The IUPAC name of 1,4-dithian-2-yl-(3-propyltriazol-4-yl)methanone (CID 114686048) is 1,4-dithian-2-yl-(3-propyltriazol-4-yl)methanone.
What is the SMILES notation for 1,4-dithian-2-yl-(3-propyltriazol-4-yl)methanone?
The canonical SMILES for 1,4-dithian-2-yl-(3-propyltriazol-4-yl)methanone is CCCn1nncc1C(=O)C1CSCCS1.
What is the InChIKey of 1,4-dithian-2-yl-(3-propyltriazol-4-yl)methanone?
The InChIKey is ZMOGTOXFYCKMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS2/c1-2-3-13-8(6-11-12-13)10(14)9-7-15-4-5-16-9/h6,9H,2-5,7H2,1H3.
What are the key properties of 1,4-dithian-2-yl-(3-propyltriazol-4-yl)methanone?
1,4-dithian-2-yl-(3-propyltriazol-4-yl)methanone has a molecular weight of 257.38 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl-(3-propyltriazol-4-yl)methanone is sourced from PubChem (CID 114686048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).