3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole

C15H14ClN3S — CID 63385206

IUPAC3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole
SMILESCC(Cc1cccs1)n1c(Cl)nnc1-c1ccccc1
InChIInChI=1S/C15H14ClN3S/c1-11(10-13-8-5-9-20-13)19-14(17-18-15(19)16)12-6-3-2-4-7-12/h2-9,11H,10H2,1H3
InChIKeyHWBJDTYEGHWLDD-UHFFFAOYSA-N
MW303.82 g/mol
LogP4.46
Rot. Bonds4

About 3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole

3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole (PubChem CID 63385206) has the molecular formula C15H14ClN3S and a molecular weight of 303.82 g/mol. Its IUPAC name is 3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole
PubChem CID63385206
Molecular FormulaC15H14ClN3S
Molecular Weight303.82 g/mol
Exact Mass303.06
IUPAC Name3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole
SMILESCC(Cc1cccs1)n1c(Cl)nnc1-c1ccccc1
InChIInChI=1S/C15H14ClN3S/c1-11(10-13-8-5-9-20-13)19-14(17-18-15(19)16)12-6-3-2-4-7-12/h2-9,11H,10H2,1H3
InChIKeyHWBJDTYEGHWLDD-UHFFFAOYSA-N
XLogP4.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole (CID 63385206) is 3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole is CC(Cc1cccs1)n1c(Cl)nnc1-c1ccccc1.
What is the InChIKey of 3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole?
The InChIKey is HWBJDTYEGHWLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3S/c1-11(10-13-8-5-9-20-13)19-14(17-18-15(19)16)12-6-3-2-4-7-12/h2-9,11H,10H2,1H3.
What are the key properties of 3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole?
3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole has a molecular weight of 303.82 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 63385206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).