4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine

C19H13ClF3N7O — CID 53372022

IUPAC4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
SMILESNc1nccc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)n1
InChIInChI=1S/C19H13ClF3N7O/c20-14-6-3-11(9-13(14)19(21,22)23)26-18-28-16(29-30-18)10-1-4-12(5-2-10)31-15-7-8-25-17(24)27-15/h1-9H,(H2,24,25,27)(H2,26,28,29,30)
InChIKeyYKASAVGGIZQPRG-UHFFFAOYSA-N
MW447.81 g/mol
LogP5.05
Rot. Bonds5

About 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine

4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine (PubChem CID 53372022) has the molecular formula C19H13ClF3N7O and a molecular weight of 447.81 g/mol. Its IUPAC name is 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
PubChem CID53372022
Molecular FormulaC19H13ClF3N7O
Molecular Weight447.81 g/mol
Exact Mass447.08
IUPAC Name4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
SMILESNc1nccc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)n1
InChIInChI=1S/C19H13ClF3N7O/c20-14-6-3-11(9-13(14)19(21,22)23)26-18-28-16(29-30-18)10-1-4-12(5-2-10)31-15-7-8-25-17(24)27-15/h1-9H,(H2,24,25,27)(H2,26,28,29,30)
InChIKeyYKASAVGGIZQPRG-UHFFFAOYSA-N
XLogP5.05
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.81
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
The IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine (CID 53372022) is 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine is Nc1nccc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)n1.
What is the InChIKey of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
The InChIKey is YKASAVGGIZQPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N7O/c20-14-6-3-11(9-13(14)19(21,22)23)26-18-28-16(29-30-18)10-1-4-12(5-2-10)31-15-7-8-25-17(24)27-15/h1-9H,(H2,24,25,27)(H2,26,28,29,30).
What are the key properties of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine has a molecular weight of 447.81 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine is sourced from PubChem (CID 53372022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).