3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C16H15ClN6O3S — CID 17266236

IUPAC3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1-c1cc(Cl)ccc1OC
InChIInChI=1S/C16H15ClN6O3S/c1-3-6-22-15(13-7-11(17)4-5-14(13)26-2)19-20-16(22)27-10-21-9-12(8-18-21)23(24)25/h3-5,7-9H,1,6,10H2,2H3
InChIKeyKRLGQGSATKCHOV-UHFFFAOYSA-N
MW406.86 g/mol
LogP3.65
Rot. Bonds8

About 3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 17266236) has the molecular formula C16H15ClN6O3S and a molecular weight of 406.86 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID17266236
Molecular FormulaC16H15ClN6O3S
Molecular Weight406.86 g/mol
Exact Mass406.06
IUPAC Name3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1-c1cc(Cl)ccc1OC
InChIInChI=1S/C16H15ClN6O3S/c1-3-6-22-15(13-7-11(17)4-5-14(13)26-2)19-20-16(22)27-10-21-9-12(8-18-21)23(24)25/h3-5,7-9H,1,6,10H2,2H3
InChIKeyKRLGQGSATKCHOV-UHFFFAOYSA-N
XLogP3.65
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

3-(2,4-dichlorophenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17267044
3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17388486
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19731766
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 17271108
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 17301988
3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17262974
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17264936
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634748
3-(5-bromofuran-2-yl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19724971
3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19643286
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 46791063
3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19731678

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 17266236) is 3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1-c1cc(Cl)ccc1OC.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is KRLGQGSATKCHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O3S/c1-3-6-22-15(13-7-11(17)4-5-14(13)26-2)19-20-16(22)27-10-21-9-12(8-18-21)23(24)25/h3-5,7-9H,1,6,10H2,2H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 406.86 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 17266236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).