3-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine

C9H5ClF3N5O2 — CID 30773040

IUPAC3-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1ncn(Cc2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C9H5ClF3N5O2/c10-6-1-5(9(11,12)13)2-14-7(6)3-17-4-15-8(16-17)18(19)20/h1-2,4H,3H2
InChIKeyUDYQEXDTJJXFJG-UHFFFAOYSA-N
MW307.62 g/mol
LogP2.30
Rot. Bonds3

About 3-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine

3-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine (PubChem CID 30773040) has the molecular formula C9H5ClF3N5O2 and a molecular weight of 307.62 g/mol. Its IUPAC name is 3-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine
PubChem CID30773040
Molecular FormulaC9H5ClF3N5O2
Molecular Weight307.62 g/mol
Exact Mass307.01
IUPAC Name3-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1ncn(Cc2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C9H5ClF3N5O2/c10-6-1-5(9(11,12)13)2-14-7(6)3-17-4-15-8(16-17)18(19)20/h1-2,4H,3H2
InChIKeyUDYQEXDTJJXFJG-UHFFFAOYSA-N
XLogP2.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.62
LogP ≤ 52.30
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

(NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide
CID 136756344
1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
CID 973667
3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 12924234
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carbothioamide
CID 103596102
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 71627819
2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 162536618
1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole
CID 674555
2-but-3-ynyl-3-chloro-5-(trifluoromethyl)pyridine
CID 166452013
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-(dimethylaminomethylidene)triazole-4-carboxamide
CID 103596103
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethylazanium chloride
CID 22637222
2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 47051448
2-nitro-5-(trifluoromethyl)pyridine-3-thiol
CID 130982298

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine (CID 30773040) is 3-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine is O=[N+]([O-])c1ncn(Cc2ncc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 3-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine?
The InChIKey is UDYQEXDTJJXFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N5O2/c10-6-1-5(9(11,12)13)2-14-7(6)3-17-4-15-8(16-17)18(19)20/h1-2,4H,3H2.
What are the key properties of 3-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine has a molecular weight of 307.62 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 30773040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).