1-(3-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[1-(2-methylpropanoyl)azetidin-3-yl]-1,2,4-triazol-3-yl]butan-2-one

C23H29ClN4O2 — CID 161366895

IUPAC1-(3-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[1-(2-methylpropanoyl)azetidin-3-yl]-1,2,4-triazol-3-yl]butan-2-one
SMILESCc1c(Cl)cccc1CC(=O)CCc1nnc(C2CN(C(=O)C(C)C)C2)n1C1CC1
InChIInChI=1S/C23H29ClN4O2/c1-14(2)23(30)27-12-17(13-27)22-26-25-21(28(22)18-7-8-18)10-9-19(29)11-16-5-4-6-20(24)15(16)3/h4-6,14,17-18H,7-13H2,1-3H3
InChIKeyGFKPFICILPCXCP-UHFFFAOYSA-N
MW428.96 g/mol
LogP3.90
Rot. Bonds8

About 1-(3-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[1-(2-methylpropanoyl)azetidin-3-yl]-1,2,4-triazol-3-yl]butan-2-one

1-(3-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[1-(2-methylpropanoyl)azetidin-3-yl]-1,2,4-triazol-3-yl]butan-2-one (PubChem CID 161366895) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[1-(2-methylpropanoyl)azetidin-3-yl]-1,2,4-triazol-3-yl]butan-2-one.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[1-(2-methylpropanoyl)azetidin-3-yl]-1,2,4-triazol-3-yl]butan-2-one
PubChem CID161366895
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name1-(3-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[1-(2-methylpropanoyl)azetidin-3-yl]-1,2,4-triazol-3-yl]butan-2-one
SMILESCc1c(Cl)cccc1CC(=O)CCc1nnc(C2CN(C(=O)C(C)C)C2)n1C1CC1
InChIInChI=1S/C23H29ClN4O2/c1-14(2)23(30)27-12-17(13-27)22-26-25-21(28(22)18-7-8-18)10-9-19(29)11-16-5-4-6-20(24)15(16)3/h4-6,14,17-18H,7-13H2,1-3H3
InChIKeyGFKPFICILPCXCP-UHFFFAOYSA-N
XLogP3.90
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[1-(2-methylpropanoyl)azetidin-3-yl]-1,2,4-triazol-3-yl]butan-2-one?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[1-(2-methylpropanoyl)azetidin-3-yl]-1,2,4-triazol-3-yl]butan-2-one (CID 161366895) is 1-(3-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[1-(2-methylpropanoyl)azetidin-3-yl]-1,2,4-triazol-3-yl]butan-2-one.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[1-(2-methylpropanoyl)azetidin-3-yl]-1,2,4-triazol-3-yl]butan-2-one?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[1-(2-methylpropanoyl)azetidin-3-yl]-1,2,4-triazol-3-yl]butan-2-one is Cc1c(Cl)cccc1CC(=O)CCc1nnc(C2CN(C(=O)C(C)C)C2)n1C1CC1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[1-(2-methylpropanoyl)azetidin-3-yl]-1,2,4-triazol-3-yl]butan-2-one?
The InChIKey is GFKPFICILPCXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-14(2)23(30)27-12-17(13-27)22-26-25-21(28(22)18-7-8-18)10-9-19(29)11-16-5-4-6-20(24)15(16)3/h4-6,14,17-18H,7-13H2,1-3H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[1-(2-methylpropanoyl)azetidin-3-yl]-1,2,4-triazol-3-yl]butan-2-one?
1-(3-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[1-(2-methylpropanoyl)azetidin-3-yl]-1,2,4-triazol-3-yl]butan-2-one has a molecular weight of 428.96 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[1-(2-methylpropanoyl)azetidin-3-yl]-1,2,4-triazol-3-yl]butan-2-one is sourced from PubChem (CID 161366895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).