1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one

C20H13ClF3N5O — CID 157451117

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one
SMILESO=C(Cc1cnc(-n2nccn2)c(Cl)c1)Cc1cnc2ccccc2c1C(F)(F)F
InChIInChI=1S/C20H13ClF3N5O/c21-16-8-12(10-26-19(16)29-27-5-6-28-29)7-14(30)9-13-11-25-17-4-2-1-3-15(17)18(13)20(22,23)24/h1-6,8,10-11H,7,9H2
InChIKeyNAVZJHQJIFUVAY-UHFFFAOYSA-N
MW431.81 g/mol
LogP4.24
Rot. Bonds5

About 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one (PubChem CID 157451117) has the molecular formula C20H13ClF3N5O and a molecular weight of 431.81 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one
PubChem CID157451117
Molecular FormulaC20H13ClF3N5O
Molecular Weight431.81 g/mol
Exact Mass431.08
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one
SMILESO=C(Cc1cnc(-n2nccn2)c(Cl)c1)Cc1cnc2ccccc2c1C(F)(F)F
InChIInChI=1S/C20H13ClF3N5O/c21-16-8-12(10-26-19(16)29-27-5-6-28-29)7-14(30)9-13-11-25-17-4-2-1-3-15(17)18(13)20(22,23)24/h1-6,8,10-11H,7,9H2
InChIKeyNAVZJHQJIFUVAY-UHFFFAOYSA-N
XLogP4.24
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.81
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one (CID 157451117) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one is O=C(Cc1cnc(-n2nccn2)c(Cl)c1)Cc1cnc2ccccc2c1C(F)(F)F.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one?
The InChIKey is NAVZJHQJIFUVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O/c21-16-8-12(10-26-19(16)29-27-5-6-28-29)7-14(30)9-13-11-25-17-4-2-1-3-15(17)18(13)20(22,23)24/h1-6,8,10-11H,7,9H2.
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one has a molecular weight of 431.81 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one is sourced from PubChem (CID 157451117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).