(5,6-dimethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone

C12H19N3OS2 — CID 103344787

IUPAC(5,6-dimethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone
SMILESCCCn1nncc1C(=O)C1CSC(C)C(C)S1
InChIInChI=1S/C12H19N3OS2/c1-4-5-15-10(6-13-14-15)12(16)11-7-17-8(2)9(3)18-11/h6,8-9,11H,4-5,7H2,1-3H3
InChIKeyUMSMMJBTMKWMPM-UHFFFAOYSA-N
MW285.44 g/mol
LogP2.50
Rot. Bonds4

About (5,6-dimethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone

(5,6-dimethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone (PubChem CID 103344787) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is (5,6-dimethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(5,6-dimethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone
PubChem CID103344787
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name(5,6-dimethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone
SMILESCCCn1nncc1C(=O)C1CSC(C)C(C)S1
InChIInChI=1S/C12H19N3OS2/c1-4-5-15-10(6-13-14-15)12(16)11-7-17-8(2)9(3)18-11/h6,8-9,11H,4-5,7H2,1-3H3
InChIKeyUMSMMJBTMKWMPM-UHFFFAOYSA-N
XLogP2.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone?
The IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone (CID 103344787) is (5,6-dimethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone.
What is the SMILES notation for (5,6-dimethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone?
The canonical SMILES for (5,6-dimethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone is CCCn1nncc1C(=O)C1CSC(C)C(C)S1.
What is the InChIKey of (5,6-dimethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone?
The InChIKey is UMSMMJBTMKWMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-4-5-15-10(6-13-14-15)12(16)11-7-17-8(2)9(3)18-11/h6,8-9,11H,4-5,7H2,1-3H3.
What are the key properties of (5,6-dimethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone?
(5,6-dimethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone has a molecular weight of 285.44 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone is sourced from PubChem (CID 103344787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).