1-[3-[3-[(2-chlorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone

C17H14ClN3OS — CID 11382333

IUPAC1-[3-[3-[(2-chlorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-n2c(Cc3ccccc3Cl)n[nH]c2=S)c1
InChIInChI=1S/C17H14ClN3OS/c1-11(22)12-6-4-7-14(9-12)21-16(19-20-17(21)23)10-13-5-2-3-8-15(13)18/h2-9H,10H2,1H3,(H,20,23)
InChIKeyFQLPBDOZNFNHGP-UHFFFAOYSA-N
MW343.84 g/mol
LogP4.38
Rot. Bonds4

About 1-[3-[3-[(2-chlorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone

1-[3-[3-[(2-chlorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone (PubChem CID 11382333) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is 1-[3-[3-[(2-chlorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-[(2-chlorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
PubChem CID11382333
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name1-[3-[3-[(2-chlorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-n2c(Cc3ccccc3Cl)n[nH]c2=S)c1
InChIInChI=1S/C17H14ClN3OS/c1-11(22)12-6-4-7-14(9-12)21-16(19-20-17(21)23)10-13-5-2-3-8-15(13)18/h2-9H,10H2,1H3,(H,20,23)
InChIKeyFQLPBDOZNFNHGP-UHFFFAOYSA-N
XLogP4.38
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(2-chlorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[3-[(2-chlorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone (CID 11382333) is 1-[3-[3-[(2-chlorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[3-[(2-chlorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[3-[(2-chlorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone is CC(=O)c1cccc(-n2c(Cc3ccccc3Cl)n[nH]c2=S)c1.
What is the InChIKey of 1-[3-[3-[(2-chlorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
The InChIKey is FQLPBDOZNFNHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c1-11(22)12-6-4-7-14(9-12)21-16(19-20-17(21)23)10-13-5-2-3-8-15(13)18/h2-9H,10H2,1H3,(H,20,23).
What are the key properties of 1-[3-[3-[(2-chlorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
1-[3-[3-[(2-chlorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone has a molecular weight of 343.84 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(2-chlorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 11382333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).