4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide

C19H16ClN5O3S — CID 27354045

IUPAC4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
SMILESC=CCn1c(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN5O3S/c1-2-9-24-18(12-5-7-15(20)8-6-12)22-23-19(24)29-11-14-4-3-13(17(21)26)10-16(14)25(27)28/h2-8,10H,1,9,11H2,(H2,21,26)
InChIKeyQZSDAHPIRGKGJW-UHFFFAOYSA-N
MW429.89 g/mol
LogP4.08
Rot. Bonds8

About 4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide

4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide (PubChem CID 27354045) has the molecular formula C19H16ClN5O3S and a molecular weight of 429.89 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
PubChem CID27354045
Molecular FormulaC19H16ClN5O3S
Molecular Weight429.89 g/mol
Exact Mass429.07
IUPAC Name4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
SMILESC=CCn1c(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN5O3S/c1-2-9-24-18(12-5-7-15(20)8-6-12)22-23-19(24)29-11-14-4-3-13(17(21)26)10-16(14)25(27)28/h2-8,10H,1,9,11H2,(H2,21,26)
InChIKeyQZSDAHPIRGKGJW-UHFFFAOYSA-N
XLogP4.08
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
CID 27203770
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19728773
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 40918816
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2048259
1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 2048716
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37083287
3-nitro-4-[(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 27592436
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 4799378
3-(4-chlorophenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7875436
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5104735
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 154756175
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide?
The IUPAC name of 4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide (CID 27354045) is 4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide is C=CCn1c(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide?
The InChIKey is QZSDAHPIRGKGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3S/c1-2-9-24-18(12-5-7-15(20)8-6-12)22-23-19(24)29-11-14-4-3-13(17(21)26)10-16(14)25(27)28/h2-8,10H,1,9,11H2,(H2,21,26).
What are the key properties of 4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide?
4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide has a molecular weight of 429.89 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide is sourced from PubChem (CID 27354045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).