4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridine

C18H13ClN4S — CID 56832711

IUPAC4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridine
SMILESClc1ccc(Cc2cc(-c3ccncc3)sc2-c2ncn[nH]2)cc1
InChIInChI=1S/C18H13ClN4S/c19-15-3-1-12(2-4-15)9-14-10-16(13-5-7-20-8-6-13)24-17(14)18-21-11-22-23-18/h1-8,10-11H,9H2,(H,21,22,23)
InChIKeyPAOHVEJPICCIAB-UHFFFAOYSA-N
MW352.85 g/mol
LogP4.84
Rot. Bonds4

About 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridine

4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridine (PubChem CID 56832711) has the molecular formula C18H13ClN4S and a molecular weight of 352.85 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridine.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridine
PubChem CID56832711
Molecular FormulaC18H13ClN4S
Molecular Weight352.85 g/mol
Exact Mass352.05
IUPAC Name4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridine
SMILESClc1ccc(Cc2cc(-c3ccncc3)sc2-c2ncn[nH]2)cc1
InChIInChI=1S/C18H13ClN4S/c19-15-3-1-12(2-4-15)9-14-10-16(13-5-7-20-8-6-13)24-17(14)18-21-11-22-23-18/h1-8,10-11H,9H2,(H,21,22,23)
InChIKeyPAOHVEJPICCIAB-UHFFFAOYSA-N
XLogP4.84
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.85
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridine?
The IUPAC name of 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridine (CID 56832711) is 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridine.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridine?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridine is Clc1ccc(Cc2cc(-c3ccncc3)sc2-c2ncn[nH]2)cc1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridine?
The InChIKey is PAOHVEJPICCIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4S/c19-15-3-1-12(2-4-15)9-14-10-16(13-5-7-20-8-6-13)24-17(14)18-21-11-22-23-18/h1-8,10-11H,9H2,(H,21,22,23).
What are the key properties of 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridine?
4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridine has a molecular weight of 352.85 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridine is sourced from PubChem (CID 56832711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).