3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-cyclopropyl-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole

C19H20ClF2N5O — CID 58243965

IUPAC3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-cyclopropyl-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole
SMILESCn1cc(-c2nnc(C(C)(C)Oc3c(F)cc(Cl)cc3F)n2C)c(C2CC2)n1
InChIInChI=1S/C19H20ClF2N5O/c1-19(2,28-16-13(21)7-11(20)8-14(16)22)18-24-23-17(27(18)4)12-9-26(3)25-15(12)10-5-6-10/h7-10H,5-6H2,1-4H3
InChIKeyFYWUUBQAVNXRGI-UHFFFAOYSA-N
MW407.85 g/mol
LogP4.34
Rot. Bonds5

About 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-cyclopropyl-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole

3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-cyclopropyl-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole (PubChem CID 58243965) has the molecular formula C19H20ClF2N5O and a molecular weight of 407.85 g/mol. Its IUPAC name is 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-cyclopropyl-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-cyclopropyl-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole
PubChem CID58243965
Molecular FormulaC19H20ClF2N5O
Molecular Weight407.85 g/mol
Exact Mass407.13
IUPAC Name3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-cyclopropyl-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole
SMILESCn1cc(-c2nnc(C(C)(C)Oc3c(F)cc(Cl)cc3F)n2C)c(C2CC2)n1
InChIInChI=1S/C19H20ClF2N5O/c1-19(2,28-16-13(21)7-11(20)8-14(16)22)18-24-23-17(27(18)4)12-9-26(3)25-15(12)10-5-6-10/h7-10H,5-6H2,1-4H3
InChIKeyFYWUUBQAVNXRGI-UHFFFAOYSA-N
XLogP4.34
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid
CID 58244023
3-(4-chloro-2-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58243839
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-4-cyclopropyl-1,3-thiazol-2-amine
CID 58243640
4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-(2-hydroxyethyl)benzamide
CID 70244515
4-methyl-3-(2-phenylmethoxyphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58243631
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
CID 58244125
3-(chloromethyl)-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 123744641
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-one
CID 58243837
5-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
CID 58243661
3-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole;3-[1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 160661211
4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 58244238
5-chloro-N-cyclopropyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide;hydrochloride
CID 67024346

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-cyclopropyl-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-cyclopropyl-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole (CID 58243965) is 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-cyclopropyl-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-cyclopropyl-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-cyclopropyl-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole is Cn1cc(-c2nnc(C(C)(C)Oc3c(F)cc(Cl)cc3F)n2C)c(C2CC2)n1.
What is the InChIKey of 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-cyclopropyl-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole?
The InChIKey is FYWUUBQAVNXRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N5O/c1-19(2,28-16-13(21)7-11(20)8-14(16)22)18-24-23-17(27(18)4)12-9-26(3)25-15(12)10-5-6-10/h7-10H,5-6H2,1-4H3.
What are the key properties of 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-cyclopropyl-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole?
3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-cyclopropyl-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole has a molecular weight of 407.85 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-cyclopropyl-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 58243965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).