(2-methylthiolan-2-yl)-(3-propyltriazol-4-yl)methanone

C11H17N3OS — CID 105129378

IUPAC(2-methylthiolan-2-yl)-(3-propyltriazol-4-yl)methanone
SMILESCCCn1nncc1C(=O)C1(C)CCCS1
InChIInChI=1S/C11H17N3OS/c1-3-6-14-9(8-12-13-14)10(15)11(2)5-4-7-16-11/h8H,3-7H2,1-2H3
InChIKeyAHTJVIOQUDKFKD-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.16
Rot. Bonds4

About (2-methylthiolan-2-yl)-(3-propyltriazol-4-yl)methanone

(2-methylthiolan-2-yl)-(3-propyltriazol-4-yl)methanone (PubChem CID 105129378) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is (2-methylthiolan-2-yl)-(3-propyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(2-methylthiolan-2-yl)-(3-propyltriazol-4-yl)methanone
PubChem CID105129378
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name(2-methylthiolan-2-yl)-(3-propyltriazol-4-yl)methanone
SMILESCCCn1nncc1C(=O)C1(C)CCCS1
InChIInChI=1S/C11H17N3OS/c1-3-6-14-9(8-12-13-14)10(15)11(2)5-4-7-16-11/h8H,3-7H2,1-2H3
InChIKeyAHTJVIOQUDKFKD-UHFFFAOYSA-N
XLogP2.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methylthiolan-2-yl)-(3-propyltriazol-4-yl)methanone?
The IUPAC name of (2-methylthiolan-2-yl)-(3-propyltriazol-4-yl)methanone (CID 105129378) is (2-methylthiolan-2-yl)-(3-propyltriazol-4-yl)methanone.
What is the SMILES notation for (2-methylthiolan-2-yl)-(3-propyltriazol-4-yl)methanone?
The canonical SMILES for (2-methylthiolan-2-yl)-(3-propyltriazol-4-yl)methanone is CCCn1nncc1C(=O)C1(C)CCCS1.
What is the InChIKey of (2-methylthiolan-2-yl)-(3-propyltriazol-4-yl)methanone?
The InChIKey is AHTJVIOQUDKFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-3-6-14-9(8-12-13-14)10(15)11(2)5-4-7-16-11/h8H,3-7H2,1-2H3.
What are the key properties of (2-methylthiolan-2-yl)-(3-propyltriazol-4-yl)methanone?
(2-methylthiolan-2-yl)-(3-propyltriazol-4-yl)methanone has a molecular weight of 239.34 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylthiolan-2-yl)-(3-propyltriazol-4-yl)methanone is sourced from PubChem (CID 105129378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).