3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole

C14H14N6O2S — CID 1259470

IUPAC3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole
SMILESCc1cc(C)n(-c2cc(Sc3nncn3C)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H14N6O2S/c1-9-6-10(2)19(17-9)13-7-11(4-5-12(13)20(21)22)23-14-16-15-8-18(14)3/h4-8H,1-3H3
InChIKeyOYAGFCBAHSWCIB-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.68
Rot. Bonds4

About 3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole

3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole (PubChem CID 1259470) has the molecular formula C14H14N6O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole
PubChem CID1259470
Molecular FormulaC14H14N6O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Name3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole
SMILESCc1cc(C)n(-c2cc(Sc3nncn3C)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H14N6O2S/c1-9-6-10(2)19(17-9)13-7-11(4-5-12(13)20(21)22)23-14-16-15-8-18(14)3/h4-8H,1-3H3
InChIKeyOYAGFCBAHSWCIB-UHFFFAOYSA-N
XLogP2.68
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.68
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

1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane
CID 2941674
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide
CID 25418619
4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide
CID 16961203
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline
CID 80883786
8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline
CID 2871244
1-(4-hydroxyphenyl)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]prop-2-en-1-one
CID 3978982
2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2905908
N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
CID 4781037
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 56761364
methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate
CID 104700162
N-(2,3-dimethyl-6-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7509276
4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
CID 4780644

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole (CID 1259470) is 3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole is Cc1cc(C)n(-c2cc(Sc3nncn3C)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole?
The InChIKey is OYAGFCBAHSWCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2S/c1-9-6-10(2)19(17-9)13-7-11(4-5-12(13)20(21)22)23-14-16-15-8-18(14)3/h4-8H,1-3H3.
What are the key properties of 3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole?
3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole has a molecular weight of 330.37 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 1259470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).