(2-methylsulfanylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]methanone

C17H18N6OS — CID 86286541

IUPAC(2-methylsulfanylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]methanone
SMILESCSc1ccccc1C(=O)N1CCN(c2ccnc3nncn23)CC1
InChIInChI=1S/C17H18N6OS/c1-25-14-5-3-2-4-13(14)16(24)22-10-8-21(9-11-22)15-6-7-18-17-20-19-12-23(15)17/h2-7,12H,8-11H2,1H3
InChIKeyODXNBDNHGNVJET-UHFFFAOYSA-N
MW354.44 g/mol
LogP1.81
Rot. Bonds3

About (2-methylsulfanylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]methanone

(2-methylsulfanylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]methanone (PubChem CID 86286541) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]methanone
PubChem CID86286541
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name(2-methylsulfanylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]methanone
SMILESCSc1ccccc1C(=O)N1CCN(c2ccnc3nncn23)CC1
InChIInChI=1S/C17H18N6OS/c1-25-14-5-3-2-4-13(14)16(24)22-10-8-21(9-11-22)15-6-7-18-17-20-19-12-23(15)17/h2-7,12H,8-11H2,1H3
InChIKeyODXNBDNHGNVJET-UHFFFAOYSA-N
XLogP1.81
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-methylsulfanylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]methanone (CID 86286541) is (2-methylsulfanylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-methylsulfanylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-methylsulfanylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]methanone is CSc1ccccc1C(=O)N1CCN(c2ccnc3nncn23)CC1.
What is the InChIKey of (2-methylsulfanylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]methanone?
The InChIKey is ODXNBDNHGNVJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS/c1-25-14-5-3-2-4-13(14)16(24)22-10-8-21(9-11-22)15-6-7-18-17-20-19-12-23(15)17/h2-7,12H,8-11H2,1H3.
What are the key properties of (2-methylsulfanylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]methanone?
(2-methylsulfanylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]methanone has a molecular weight of 354.44 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 86286541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).