[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-cyclopropyltriazol-4-yl]-6-methylpyridazin-4-yl]-(2-chlorophenyl)methanone

C26H18ClF6N5O — CID 87716627

IUPAC[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-cyclopropyltriazol-4-yl]-6-methylpyridazin-4-yl]-(2-chlorophenyl)methanone
SMILESCc1cc(C(=O)c2ccccc2Cl)c(-c2nnn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C2CC2)nn1
InChIInChI=1S/C26H18ClF6N5O/c1-13-8-19(24(39)18-4-2-3-5-20(18)27)21(35-34-13)22-23(15-6-7-15)38(37-36-22)12-14-9-16(25(28,29)30)11-17(10-14)26(31,32)33/h2-5,8-11,15H,6-7,12H2,1H3
InChIKeyHAUXKUMJLCKUGQ-UHFFFAOYSA-N
MW565.91 g/mol
LogP6.89
Rot. Bonds6

About [3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-cyclopropyltriazol-4-yl]-6-methylpyridazin-4-yl]-(2-chlorophenyl)methanone

[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-cyclopropyltriazol-4-yl]-6-methylpyridazin-4-yl]-(2-chlorophenyl)methanone (PubChem CID 87716627) has the molecular formula C26H18ClF6N5O and a molecular weight of 565.91 g/mol. Its IUPAC name is [3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-cyclopropyltriazol-4-yl]-6-methylpyridazin-4-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-cyclopropyltriazol-4-yl]-6-methylpyridazin-4-yl]-(2-chlorophenyl)methanone
PubChem CID87716627
Molecular FormulaC26H18ClF6N5O
Molecular Weight565.91 g/mol
Exact Mass565.11
IUPAC Name[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-cyclopropyltriazol-4-yl]-6-methylpyridazin-4-yl]-(2-chlorophenyl)methanone
SMILESCc1cc(C(=O)c2ccccc2Cl)c(-c2nnn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C2CC2)nn1
InChIInChI=1S/C26H18ClF6N5O/c1-13-8-19(24(39)18-4-2-3-5-20(18)27)21(35-34-13)22-23(15-6-7-15)38(37-36-22)12-14-9-16(25(28,29)30)11-17(10-14)26(31,32)33/h2-5,8-11,15H,6-7,12H2,1H3
InChIKeyHAUXKUMJLCKUGQ-UHFFFAOYSA-N
XLogP6.89
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.91
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone
CID 59644536
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 59644539
[4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 87716634
[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(hydroxymethyl)-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone
CID 86601256
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 87716231
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-oxidopyridin-1-ium-4-yl)triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 11534520
[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone
CID 87716496
5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-4-(2-chlorobenzoyl)-1,2-oxazole-3-carbaldehyde
CID 87705600
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone
CID 87716347
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 10311263
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide
CID 58673177
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone
CID 10312020

Frequently Asked Questions

What is the IUPAC name of [3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-cyclopropyltriazol-4-yl]-6-methylpyridazin-4-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-cyclopropyltriazol-4-yl]-6-methylpyridazin-4-yl]-(2-chlorophenyl)methanone (CID 87716627) is [3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-cyclopropyltriazol-4-yl]-6-methylpyridazin-4-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-cyclopropyltriazol-4-yl]-6-methylpyridazin-4-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-cyclopropyltriazol-4-yl]-6-methylpyridazin-4-yl]-(2-chlorophenyl)methanone is Cc1cc(C(=O)c2ccccc2Cl)c(-c2nnn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C2CC2)nn1.
What is the InChIKey of [3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-cyclopropyltriazol-4-yl]-6-methylpyridazin-4-yl]-(2-chlorophenyl)methanone?
The InChIKey is HAUXKUMJLCKUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF6N5O/c1-13-8-19(24(39)18-4-2-3-5-20(18)27)21(35-34-13)22-23(15-6-7-15)38(37-36-22)12-14-9-16(25(28,29)30)11-17(10-14)26(31,32)33/h2-5,8-11,15H,6-7,12H2,1H3.
What are the key properties of [3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-cyclopropyltriazol-4-yl]-6-methylpyridazin-4-yl]-(2-chlorophenyl)methanone?
[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-cyclopropyltriazol-4-yl]-6-methylpyridazin-4-yl]-(2-chlorophenyl)methanone has a molecular weight of 565.91 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-cyclopropyltriazol-4-yl]-6-methylpyridazin-4-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 87716627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).