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

C11H17N3OS2 — CID 114686139

IUPAC(3-methyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone
SMILESCCCn1nncc1C(=O)C1SCCSC1C
InChIInChI=1S/C11H17N3OS2/c1-3-4-14-9(7-12-13-14)10(15)11-8(2)16-5-6-17-11/h7-8,11H,3-6H2,1-2H3
InChIKeyODEKGAVLNYMWHJ-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.11
Rot. Bonds4

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

(3-methyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone (PubChem CID 114686139) has the molecular formula C11H17N3OS2 and a molecular weight of 271.41 g/mol. Its IUPAC name is (3-methyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(3-methyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone
PubChem CID114686139
Molecular FormulaC11H17N3OS2
Molecular Weight271.41 g/mol
Exact Mass271.08
IUPAC Name(3-methyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone
SMILESCCCn1nncc1C(=O)C1SCCSC1C
InChIInChI=1S/C11H17N3OS2/c1-3-4-14-9(7-12-13-14)10(15)11-8(2)16-5-6-17-11/h7-8,11H,3-6H2,1-2H3
InChIKeyODEKGAVLNYMWHJ-UHFFFAOYSA-N
XLogP2.11
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone?
The IUPAC name of (3-methyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone (CID 114686139) is (3-methyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone.
What is the SMILES notation for (3-methyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone?
The canonical SMILES for (3-methyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone is CCCn1nncc1C(=O)C1SCCSC1C.
What is the InChIKey of (3-methyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone?
The InChIKey is ODEKGAVLNYMWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS2/c1-3-4-14-9(7-12-13-14)10(15)11-8(2)16-5-6-17-11/h7-8,11H,3-6H2,1-2H3.
What are the key properties of (3-methyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone?
(3-methyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone has a molecular weight of 271.41 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone is sourced from PubChem (CID 114686139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).