3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole

C16H13ClN4O2S — CID 1123980

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
SMILESCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13ClN4O2S/c1-20-15(12-4-8-14(9-5-12)21(22)23)18-19-16(20)24-10-11-2-6-13(17)7-3-11/h2-9H,10H2,1H3
InChIKeyKBASUEWLZFENEP-UHFFFAOYSA-N
MW360.83 g/mol
LogP4.34
Rot. Bonds5

About 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole

3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole (PubChem CID 1123980) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
PubChem CID1123980
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
SMILESCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13ClN4O2S/c1-20-15(12-4-8-14(9-5-12)21(22)23)18-19-16(20)24-10-11-2-6-13(17)7-3-11/h2-9H,10H2,1H3
InChIKeyKBASUEWLZFENEP-UHFFFAOYSA-N
XLogP4.34
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 55306913
3-(4-chlorophenyl)-4-methyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7210417
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 17382752
3-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 6914701
3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 758282
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 2044846
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole
CID 17383799
3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 580582
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 3136390
5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 1483982
3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10070562

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole (CID 1123980) is 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole is Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole?
The InChIKey is KBASUEWLZFENEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c1-20-15(12-4-8-14(9-5-12)21(22)23)18-19-16(20)24-10-11-2-6-13(17)7-3-11/h2-9H,10H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole has a molecular weight of 360.83 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 1123980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).