1-[5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorophenyl]-4-hydroxybutan-1-one

C19H16ClF4N5O2 — CID 158714057

IUPAC1-[5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorophenyl]-4-hydroxybutan-1-one
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(F)c(C(=O)CCCO)c3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C19H16ClF4N5O2/c20-13-8-10(26-18-27-17(25)28-29-18)7-12(19(22,23)24)16(13)9-3-4-14(21)11(6-9)15(31)2-1-5-30/h3-4,6-8,30H,1-2,5H2,(H4,25,26,27,28,29)
InChIKeyIJBXZEXJYIHPNJ-UHFFFAOYSA-N
MW457.82 g/mol
LogP4.56
Rot. Bonds7

About 1-[5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorophenyl]-4-hydroxybutan-1-one

1-[5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorophenyl]-4-hydroxybutan-1-one (PubChem CID 158714057) has the molecular formula C19H16ClF4N5O2 and a molecular weight of 457.82 g/mol. Its IUPAC name is 1-[5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorophenyl]-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-[5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorophenyl]-4-hydroxybutan-1-one
PubChem CID158714057
Molecular FormulaC19H16ClF4N5O2
Molecular Weight457.82 g/mol
Exact Mass457.09
IUPAC Name1-[5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorophenyl]-4-hydroxybutan-1-one
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(F)c(C(=O)CCCO)c3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C19H16ClF4N5O2/c20-13-8-10(26-18-27-17(25)28-29-18)7-12(19(22,23)24)16(13)9-3-4-14(21)11(6-9)15(31)2-1-5-30/h3-4,6-8,30H,1-2,5H2,(H4,25,26,27,28,29)
InChIKeyIJBXZEXJYIHPNJ-UHFFFAOYSA-N
XLogP4.56
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.82
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorophenyl]-4-hydroxybutan-1-one?
The IUPAC name of 1-[5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorophenyl]-4-hydroxybutan-1-one (CID 158714057) is 1-[5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorophenyl]-4-hydroxybutan-1-one.
What is the SMILES notation for 1-[5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorophenyl]-4-hydroxybutan-1-one?
The canonical SMILES for 1-[5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorophenyl]-4-hydroxybutan-1-one is Nc1nc(Nc2cc(Cl)c(-c3ccc(F)c(C(=O)CCCO)c3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 1-[5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorophenyl]-4-hydroxybutan-1-one?
The InChIKey is IJBXZEXJYIHPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N5O2/c20-13-8-10(26-18-27-17(25)28-29-18)7-12(19(22,23)24)16(13)9-3-4-14(21)11(6-9)15(31)2-1-5-30/h3-4,6-8,30H,1-2,5H2,(H4,25,26,27,28,29).
What are the key properties of 1-[5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorophenyl]-4-hydroxybutan-1-one?
1-[5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorophenyl]-4-hydroxybutan-1-one has a molecular weight of 457.82 g/mol, XLogP of 4.56, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorophenyl]-4-hydroxybutan-1-one is sourced from PubChem (CID 158714057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).