2-(3-fluorophenyl)-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1,3-thiazole

C14H12FN5S — CID 67452932

IUPAC2-(3-fluorophenyl)-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1,3-thiazole
SMILESFc1cccc(-c2nc(-c3nnc4n3CCNC4)cs2)c1
InChIInChI=1S/C14H12FN5S/c15-10-3-1-2-9(6-10)14-17-11(8-21-14)13-19-18-12-7-16-4-5-20(12)13/h1-3,6,8,16H,4-5,7H2
InChIKeyKJSMHNHESHWBCT-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.31
Rot. Bonds2

About 2-(3-fluorophenyl)-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1,3-thiazole

2-(3-fluorophenyl)-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1,3-thiazole (PubChem CID 67452932) has the molecular formula C14H12FN5S and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1,3-thiazole
PubChem CID67452932
Molecular FormulaC14H12FN5S
Molecular Weight301.35 g/mol
Exact Mass301.08
IUPAC Name2-(3-fluorophenyl)-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1,3-thiazole
SMILESFc1cccc(-c2nc(-c3nnc4n3CCNC4)cs2)c1
InChIInChI=1S/C14H12FN5S/c15-10-3-1-2-9(6-10)14-17-11(8-21-14)13-19-18-12-7-16-4-5-20(12)13/h1-3,6,8,16H,4-5,7H2
InChIKeyKJSMHNHESHWBCT-UHFFFAOYSA-N
XLogP2.31
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1,3-thiazole?
The IUPAC name of 2-(3-fluorophenyl)-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1,3-thiazole (CID 67452932) is 2-(3-fluorophenyl)-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1,3-thiazole.
What is the SMILES notation for 2-(3-fluorophenyl)-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1,3-thiazole?
The canonical SMILES for 2-(3-fluorophenyl)-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1,3-thiazole is Fc1cccc(-c2nc(-c3nnc4n3CCNC4)cs2)c1.
What is the InChIKey of 2-(3-fluorophenyl)-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1,3-thiazole?
The InChIKey is KJSMHNHESHWBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5S/c15-10-3-1-2-9(6-10)14-17-11(8-21-14)13-19-18-12-7-16-4-5-20(12)13/h1-3,6,8,16H,4-5,7H2.
What are the key properties of 2-(3-fluorophenyl)-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1,3-thiazole?
2-(3-fluorophenyl)-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1,3-thiazole has a molecular weight of 301.35 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1,3-thiazole is sourced from PubChem (CID 67452932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).