(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol

C12H12ClFN4O — CID 164718670

IUPAC(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
SMILESOC(c1cn(CC2CC2)nn1)c1cc(F)cnc1Cl
InChIInChI=1S/C12H12ClFN4O/c13-12-9(3-8(14)4-15-12)11(19)10-6-18(17-16-10)5-7-1-2-7/h3-4,6-7,11,19H,1-2,5H2
InChIKeyBDNBBIGDERQFDR-UHFFFAOYSA-N
MW282.71 g/mol
LogP1.96
Rot. Bonds4

About (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol

(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol (PubChem CID 164718670) has the molecular formula C12H12ClFN4O and a molecular weight of 282.71 g/mol. Its IUPAC name is (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
PubChem CID164718670
Molecular FormulaC12H12ClFN4O
Molecular Weight282.71 g/mol
Exact Mass282.07
IUPAC Name(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
SMILESOC(c1cn(CC2CC2)nn1)c1cc(F)cnc1Cl
InChIInChI=1S/C12H12ClFN4O/c13-12-9(3-8(14)4-15-12)11(19)10-6-18(17-16-10)5-7-1-2-7/h3-4,6-7,11,19H,1-2,5H2
InChIKeyBDNBBIGDERQFDR-UHFFFAOYSA-N
XLogP1.96
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-Dichlorophenyl)-2-[4-(2-pyridyl)triazol-1-yl]ethanol
CID 53378325
(1R)-1-pyridin-3-yl-2-[4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]triazol-1-yl]ethanol
CID 95187927
2,2,2-Trifluoro-1-[6-(2-methyltriazol-4-yl)pyridin-3-yl]ethanol
CID 71294083
(1-Methyl-1H-1,2,3-triazol-5-yl)(6-(trifluoromethyl)pyridin-3-yl)methanol
CID 118006037
(1-Methyl-1H-1,2,3-triazol-5-yl)(2-(trifluoromethyl)pyridin-4-yl)methanol
CID 118021600
2,2,2-Trifluoro-1-[1-[(5-propan-2-ylpyridin-2-yl)methyl]triazol-4-yl]ethanol
CID 137411149
(3-Chloro-4-pyridinyl)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol
CID 164141682
(2-Chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol
CID 164718994
1-(2-Chloro-5-fluoro-3-pyridinyl)-3-(cyclopropylmethylimino)-2-hydrazinylidenepropan-1-ol
CID 173982474
2-Fluoro-1-[6-(2-methyltriazol-4-yl)-3-pyridinyl]ethanol
CID 174669811
(R)-(3-chloro-4-pyridinyl)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol
CID 175719552
(5-methyl-2H-triazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
CID 175818418

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
The IUPAC name of (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol (CID 164718670) is (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol.
What is the SMILES notation for (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
The canonical SMILES for (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol is OC(c1cn(CC2CC2)nn1)c1cc(F)cnc1Cl.
What is the InChIKey of (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
The InChIKey is BDNBBIGDERQFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O/c13-12-9(3-8(14)4-15-12)11(19)10-6-18(17-16-10)5-7-1-2-7/h3-4,6-7,11,19H,1-2,5H2.
What are the key properties of (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol has a molecular weight of 282.71 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol is sourced from PubChem (CID 164718670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).