2-[4-chloro-2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C18H18ClF2N3O2 — CID 68531123

IUPAC2-[4-chloro-2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc(C(C)C)c2c(=O)n(C)c(-c3ccc(Cl)cc3OC(F)F)nn12
InChIInChI=1S/C18H18ClF2N3O2/c1-9(2)13-7-10(3)24-15(13)17(25)23(4)16(22-24)12-6-5-11(19)8-14(12)26-18(20)21/h5-9,18H,1-4H3
InChIKeyDLNADBIPNIKTHT-UHFFFAOYSA-N
MW381.81 g/mol
LogP4.39
Rot. Bonds4

About 2-[4-chloro-2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-chloro-2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68531123) has the molecular formula C18H18ClF2N3O2 and a molecular weight of 381.81 g/mol. Its IUPAC name is 2-[4-chloro-2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-chloro-2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68531123
Molecular FormulaC18H18ClF2N3O2
Molecular Weight381.81 g/mol
Exact Mass381.11
IUPAC Name2-[4-chloro-2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc(C(C)C)c2c(=O)n(C)c(-c3ccc(Cl)cc3OC(F)F)nn12
InChIInChI=1S/C18H18ClF2N3O2/c1-9(2)13-7-10(3)24-15(13)17(25)23(4)16(22-24)12-6-5-11(19)8-14(12)26-18(20)21/h5-9,18H,1-4H3
InChIKeyDLNADBIPNIKTHT-UHFFFAOYSA-N
XLogP4.39
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-chloro-2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68531123) is 2-[4-chloro-2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-chloro-2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-chloro-2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1cc(C(C)C)c2c(=O)n(C)c(-c3ccc(Cl)cc3OC(F)F)nn12.
What is the InChIKey of 2-[4-chloro-2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is DLNADBIPNIKTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N3O2/c1-9(2)13-7-10(3)24-15(13)17(25)23(4)16(22-24)12-6-5-11(19)8-14(12)26-18(20)21/h5-9,18H,1-4H3.
What are the key properties of 2-[4-chloro-2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-chloro-2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 381.81 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(difluoromethoxy)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68531123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).