4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]oxan-4-ol

C14H14ClF3N4O2 — CID 134808397

IUPAC4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]oxan-4-ol
SMILESOC1(c2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n[nH]2)CCOCC1
InChIInChI=1S/C14H14ClF3N4O2/c15-10-2-1-8(7-9(10)14(16,17)18)19-12-20-11(21-22-12)13(23)3-5-24-6-4-13/h1-2,7,23H,3-6H2,(H2,19,20,21,22)
InChIKeyNMCFCDUSSVZKSA-UHFFFAOYSA-N
MW362.74 g/mol
LogP3.22
Rot. Bonds3

About 4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]oxan-4-ol

4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]oxan-4-ol (PubChem CID 134808397) has the molecular formula C14H14ClF3N4O2 and a molecular weight of 362.74 g/mol. Its IUPAC name is 4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]oxan-4-ol.

Molecular Properties

Compound Name4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]oxan-4-ol
PubChem CID134808397
Molecular FormulaC14H14ClF3N4O2
Molecular Weight362.74 g/mol
Exact Mass362.08
IUPAC Name4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]oxan-4-ol
SMILESOC1(c2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n[nH]2)CCOCC1
InChIInChI=1S/C14H14ClF3N4O2/c15-10-2-1-8(7-9(10)14(16,17)18)19-12-20-11(21-22-12)13(23)3-5-24-6-4-13/h1-2,7,23H,3-6H2,(H2,19,20,21,22)
InChIKeyNMCFCDUSSVZKSA-UHFFFAOYSA-N
XLogP3.22
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]oxan-4-ol with MolForge

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Related Compounds

3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 72714706
4-[3-(4-phenoxyanilino)-1H-1,2,4-triazol-5-yl]oxan-4-ol
CID 134806355
3-N-[4-(2-chlorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632484
4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120917692
[5-[4-chloro-3-(trifluoromethyl)anilino]pyrazin-2-yl]-morpholin-4-ylmethanone
CID 109276545
[6-[4-chloro-3-(trifluoromethyl)anilino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 109153498
N-[4-chloro-3-(trifluoromethyl)phenyl]hydroxylamine;hydrochloride
CID 23155082
2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1H-pyrimidin-6-one
CID 135764106
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine
CID 59137406
2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1-morpholin-4-ylethanone
CID 59802440
3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141413826
[[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-yl]amino] 2,2,2-trifluoroacetate
CID 87538193

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]oxan-4-ol?
The IUPAC name of 4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]oxan-4-ol (CID 134808397) is 4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]oxan-4-ol.
What is the SMILES notation for 4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]oxan-4-ol?
The canonical SMILES for 4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]oxan-4-ol is OC1(c2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n[nH]2)CCOCC1.
What is the InChIKey of 4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]oxan-4-ol?
The InChIKey is NMCFCDUSSVZKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O2/c15-10-2-1-8(7-9(10)14(16,17)18)19-12-20-11(21-22-12)13(23)3-5-24-6-4-13/h1-2,7,23H,3-6H2,(H2,19,20,21,22).
What are the key properties of 4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]oxan-4-ol?
4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]oxan-4-ol has a molecular weight of 362.74 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]oxan-4-ol is sourced from PubChem (CID 134808397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).