(3-methyltriazol-4-yl)-(thian-2-yl)methanone

C9H13N3OS — CID 114686102

IUPAC(3-methyltriazol-4-yl)-(thian-2-yl)methanone
SMILESCn1nncc1C(=O)C1CCCCS1
InChIInChI=1S/C9H13N3OS/c1-12-7(6-10-11-12)9(13)8-4-2-3-5-14-8/h6,8H,2-5H2,1H3
InChIKeyFUSVNZMFRQYXOC-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.28
Rot. Bonds2

About (3-methyltriazol-4-yl)-(thian-2-yl)methanone

(3-methyltriazol-4-yl)-(thian-2-yl)methanone (PubChem CID 114686102) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is (3-methyltriazol-4-yl)-(thian-2-yl)methanone.

Molecular Properties

Compound Name(3-methyltriazol-4-yl)-(thian-2-yl)methanone
PubChem CID114686102
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name(3-methyltriazol-4-yl)-(thian-2-yl)methanone
SMILESCn1nncc1C(=O)C1CCCCS1
InChIInChI=1S/C9H13N3OS/c1-12-7(6-10-11-12)9(13)8-4-2-3-5-14-8/h6,8H,2-5H2,1H3
InChIKeyFUSVNZMFRQYXOC-UHFFFAOYSA-N
XLogP1.28
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methyltriazol-4-yl)-(thian-2-yl)methanone?
The IUPAC name of (3-methyltriazol-4-yl)-(thian-2-yl)methanone (CID 114686102) is (3-methyltriazol-4-yl)-(thian-2-yl)methanone.
What is the SMILES notation for (3-methyltriazol-4-yl)-(thian-2-yl)methanone?
The canonical SMILES for (3-methyltriazol-4-yl)-(thian-2-yl)methanone is Cn1nncc1C(=O)C1CCCCS1.
What is the InChIKey of (3-methyltriazol-4-yl)-(thian-2-yl)methanone?
The InChIKey is FUSVNZMFRQYXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-12-7(6-10-11-12)9(13)8-4-2-3-5-14-8/h6,8H,2-5H2,1H3.
What are the key properties of (3-methyltriazol-4-yl)-(thian-2-yl)methanone?
(3-methyltriazol-4-yl)-(thian-2-yl)methanone has a molecular weight of 211.29 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyltriazol-4-yl)-(thian-2-yl)methanone is sourced from PubChem (CID 114686102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).