6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine

C19H14ClF3N8O — CID 11518306

IUPAC6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine
SMILESNc1cc(Oc2cccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)c2)nc(N)n1
InChIInChI=1S/C19H14ClF3N8O/c20-13-5-4-10(7-12(13)19(21,22)23)26-18-29-16(30-31-18)9-2-1-3-11(6-9)32-15-8-14(24)27-17(25)28-15/h1-8H,(H4,24,25,27,28)(H2,26,29,30,31)
InChIKeyGAIPHRHSIVZPOP-UHFFFAOYSA-N
MW462.82 g/mol
LogP4.63
Rot. Bonds5

About 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine

6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine (PubChem CID 11518306) has the molecular formula C19H14ClF3N8O and a molecular weight of 462.82 g/mol. Its IUPAC name is 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine
PubChem CID11518306
Molecular FormulaC19H14ClF3N8O
Molecular Weight462.82 g/mol
Exact Mass462.09
IUPAC Name6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine
SMILESNc1cc(Oc2cccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)c2)nc(N)n1
InChIInChI=1S/C19H14ClF3N8O/c20-13-5-4-10(7-12(13)19(21,22)23)26-18-29-16(30-31-18)9-2-1-3-11(6-9)32-15-8-14(24)27-17(25)28-15/h1-8H,(H4,24,25,27,28)(H2,26,29,30,31)
InChIKeyGAIPHRHSIVZPOP-UHFFFAOYSA-N
XLogP4.63
TPSA140.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.82
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?
The IUPAC name of 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine (CID 11518306) is 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine is Nc1cc(Oc2cccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)c2)nc(N)n1.
What is the InChIKey of 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?
The InChIKey is GAIPHRHSIVZPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N8O/c20-13-5-4-10(7-12(13)19(21,22)23)26-18-29-16(30-31-18)9-2-1-3-11(6-9)32-15-8-14(24)27-17(25)28-15/h1-8H,(H4,24,25,27,28)(H2,26,29,30,31).
What are the key properties of 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?
6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine has a molecular weight of 462.82 g/mol, XLogP of 4.63, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 11518306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).