2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C22H19F3N4O — CID 139350988

IUPAC2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)CC1
InChIInChI=1S/C22H19F3N4O/c1-28-13-26-27-19(28)11-21(8-9-21)14-4-2-5-15(10-14)29-12-17-16(20(29)30)6-3-7-18(17)22(23,24)25/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeyKLAMJQYLPDLKOX-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.27
Rot. Bonds4

About 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350988) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350988
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)CC1
InChIInChI=1S/C22H19F3N4O/c1-28-13-26-27-19(28)11-21(8-9-21)14-4-2-5-15(10-14)29-12-17-16(20(29)30)6-3-7-18(17)22(23,24)25/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeyKLAMJQYLPDLKOX-UHFFFAOYSA-N
XLogP4.27
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350988) is 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)CC1.
What is the InChIKey of 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is KLAMJQYLPDLKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c1-28-13-26-27-19(28)11-21(8-9-21)14-4-2-5-15(10-14)29-12-17-16(20(29)30)6-3-7-18(17)22(23,24)25/h2-7,10,13H,8-9,11-12H2,1H3.
What are the key properties of 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 412.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).