3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide

C13H14Cl2N4OS — CID 1092814

IUPAC3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCCn1c([C@@H](C)NC(=O)c2ccc(Cl)c(Cl)c2)n[nH]c1=S
InChIInChI=1S/C13H14Cl2N4OS/c1-3-19-11(17-18-13(19)21)7(2)16-12(20)8-4-5-9(14)10(15)6-8/h4-7H,3H2,1-2H3,(H,16,20)(H,18,21)/t7-/m1/s1
InChIKeyGDBLOPMTUXDOPB-SSDOTTSWSA-N
MW345.26 g/mol
LogP3.76
Rot. Bonds4

About 3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide

3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 1092814) has the molecular formula C13H14Cl2N4OS and a molecular weight of 345.26 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID1092814
Molecular FormulaC13H14Cl2N4OS
Molecular Weight345.26 g/mol
Exact Mass344.03
IUPAC Name3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCCn1c([C@@H](C)NC(=O)c2ccc(Cl)c(Cl)c2)n[nH]c1=S
InChIInChI=1S/C13H14Cl2N4OS/c1-3-19-11(17-18-13(19)21)7(2)16-12(20)8-4-5-9(14)10(15)6-8/h4-7H,3H2,1-2H3,(H,16,20)(H,18,21)/t7-/m1/s1
InChIKeyGDBLOPMTUXDOPB-SSDOTTSWSA-N
XLogP3.76
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide
CID 71669085
N-[1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
CID 17019433
N-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide
CID 1092763
2-chloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-methylbutyl]benzamide
CID 97036906
2,4-dichloro-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2959308
N-[(1S)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
CID 2215182
N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-hydroxyethyl]-4-methoxybenzamide
CID 7269248
3,4-dichloro-N-[(2S)-pentan-2-yl]benzamide
CID 879609
3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124548647
4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 7269242
3,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126368450
3,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361643

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 1092814) is 3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is CCn1c([C@@H](C)NC(=O)c2ccc(Cl)c(Cl)c2)n[nH]c1=S.
What is the InChIKey of 3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is GDBLOPMTUXDOPB-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H14Cl2N4OS/c1-3-19-11(17-18-13(19)21)7(2)16-12(20)8-4-5-9(14)10(15)6-8/h4-7H,3H2,1-2H3,(H,16,20)(H,18,21)/t7-/m1/s1.
What are the key properties of 3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 345.26 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(1R)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 1092814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).