1-(3,4-difluorophenyl)-N-(2-methyl-3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine

C18H18F2N4O — CID 134589925

IUPAC1-(3,4-difluorophenyl)-N-(2-methyl-3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine
SMILESCc1c(Nc2ncn(-c3ccc(F)c(F)c3)n2)cccc1OC(C)C
InChIInChI=1S/C18H18F2N4O/c1-11(2)25-17-6-4-5-16(12(17)3)22-18-21-10-24(23-18)13-7-8-14(19)15(20)9-13/h4-11H,1-3H3,(H,22,23)
InChIKeyFGARGSYSMIUPKE-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.38
Rot. Bonds5

About 1-(3,4-difluorophenyl)-N-(2-methyl-3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine

1-(3,4-difluorophenyl)-N-(2-methyl-3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine (PubChem CID 134589925) has the molecular formula C18H18F2N4O and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-(2-methyl-3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-(2-methyl-3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine
PubChem CID134589925
Molecular FormulaC18H18F2N4O
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name1-(3,4-difluorophenyl)-N-(2-methyl-3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine
SMILESCc1c(Nc2ncn(-c3ccc(F)c(F)c3)n2)cccc1OC(C)C
InChIInChI=1S/C18H18F2N4O/c1-11(2)25-17-6-4-5-16(12(17)3)22-18-21-10-24(23-18)13-7-8-14(19)15(20)9-13/h4-11H,1-3H3,(H,22,23)
InChIKeyFGARGSYSMIUPKE-UHFFFAOYSA-N
XLogP4.38
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-(2-methyl-3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-(2-methyl-3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine (CID 134589925) is 1-(3,4-difluorophenyl)-N-(2-methyl-3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-(2-methyl-3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-(2-methyl-3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine is Cc1c(Nc2ncn(-c3ccc(F)c(F)c3)n2)cccc1OC(C)C.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-(2-methyl-3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine?
The InChIKey is FGARGSYSMIUPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O/c1-11(2)25-17-6-4-5-16(12(17)3)22-18-21-10-24(23-18)13-7-8-14(19)15(20)9-13/h4-11H,1-3H3,(H,22,23).
What are the key properties of 1-(3,4-difluorophenyl)-N-(2-methyl-3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine?
1-(3,4-difluorophenyl)-N-(2-methyl-3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine has a molecular weight of 344.37 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-(2-methyl-3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134589925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).