3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole

C14H13ClN6O2S — CID 19728528

IUPAC3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C14H13ClN6O2S/c1-2-20-13(10-4-3-5-11(15)6-10)17-18-14(20)24-9-19-8-12(7-16-19)21(22)23/h3-8H,2,9H2,1H3
InChIKeyLNYBBRFIIXWTME-UHFFFAOYSA-N
MW364.82 g/mol
LogP3.47
Rot. Bonds6

About 3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole

3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 19728528) has the molecular formula C14H13ClN6O2S and a molecular weight of 364.82 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID19728528
Molecular FormulaC14H13ClN6O2S
Molecular Weight364.82 g/mol
Exact Mass364.05
IUPAC Name3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C14H13ClN6O2S/c1-2-20-13(10-4-3-5-11(15)6-10)17-18-14(20)24-9-19-8-12(7-16-19)21(22)23/h3-8H,2,9H2,1H3
InChIKeyLNYBBRFIIXWTME-UHFFFAOYSA-N
XLogP3.47
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.82
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19715793
3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19720966
3-(2,4-dichlorophenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17267044
4-ethyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazole
CID 17266593
3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17266236
3-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 21164089
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 41232108
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371345
4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7951794
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24568848
4-ethyl-3-[1-(2-methylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19635961
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (CID 19728528) is 3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is CCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is LNYBBRFIIXWTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6O2S/c1-2-20-13(10-4-3-5-11(15)6-10)17-18-14(20)24-9-19-8-12(7-16-19)21(22)23/h3-8H,2,9H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 364.82 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19728528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).