3-[[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]methyl]naphthalen-2-ol

C19H14ClF3N4O — CID 166392142

IUPAC3-[[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]methyl]naphthalen-2-ol
SMILESOc1cc2ccccc2cc1CNCc1nnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C19H14ClF3N4O/c20-15-7-14(19(21,22)23)10-27-17(25-26-18(15)27)9-24-8-13-5-11-3-1-2-4-12(11)6-16(13)28/h1-7,10,24,28H,8-9H2
InChIKeyQSMHIYMVYXNMAJ-UHFFFAOYSA-N
MW406.80 g/mol
LogP4.55
Rot. Bonds4

About 3-[[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]methyl]naphthalen-2-ol

3-[[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]methyl]naphthalen-2-ol (PubChem CID 166392142) has the molecular formula C19H14ClF3N4O and a molecular weight of 406.80 g/mol. Its IUPAC name is 3-[[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name3-[[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]methyl]naphthalen-2-ol
PubChem CID166392142
Molecular FormulaC19H14ClF3N4O
Molecular Weight406.80 g/mol
Exact Mass406.08
IUPAC Name3-[[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]methyl]naphthalen-2-ol
SMILESOc1cc2ccccc2cc1CNCc1nnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C19H14ClF3N4O/c20-15-7-14(19(21,22)23)10-27-17(25-26-18(15)27)9-24-8-13-5-11-3-1-2-4-12(11)6-16(13)28/h1-7,10,24,28H,8-9H2
InChIKeyQSMHIYMVYXNMAJ-UHFFFAOYSA-N
XLogP4.55
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.80
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]methyl]naphthalen-2-ol?
The IUPAC name of 3-[[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]methyl]naphthalen-2-ol (CID 166392142) is 3-[[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]methyl]naphthalen-2-ol.
What is the SMILES notation for 3-[[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]methyl]naphthalen-2-ol?
The canonical SMILES for 3-[[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]methyl]naphthalen-2-ol is Oc1cc2ccccc2cc1CNCc1nnc2c(Cl)cc(C(F)(F)F)cn12.
What is the InChIKey of 3-[[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]methyl]naphthalen-2-ol?
The InChIKey is QSMHIYMVYXNMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O/c20-15-7-14(19(21,22)23)10-27-17(25-26-18(15)27)9-24-8-13-5-11-3-1-2-4-12(11)6-16(13)28/h1-7,10,24,28H,8-9H2.
What are the key properties of 3-[[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]methyl]naphthalen-2-ol?
3-[[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]methyl]naphthalen-2-ol has a molecular weight of 406.80 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]methyl]naphthalen-2-ol is sourced from PubChem (CID 166392142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).