5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,4-difluorophenyl)triazol-4-amine

C18H11F2N5O2S — CID 53082549

IUPAC5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,4-difluorophenyl)triazol-4-amine
SMILESNc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)nnn1-c1ccc(F)cc1F
InChIInChI=1S/C18H11F2N5O2S/c19-10-2-3-13(11(20)6-10)25-17(21)16(23-24-25)18-22-12(7-28-18)9-1-4-14-15(5-9)27-8-26-14/h1-7H,8,21H2
InChIKeyNFKZRFQJRLGMDE-UHFFFAOYSA-N
MW399.38 g/mol
LogP3.65
Rot. Bonds3

About 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,4-difluorophenyl)triazol-4-amine

5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,4-difluorophenyl)triazol-4-amine (PubChem CID 53082549) has the molecular formula C18H11F2N5O2S and a molecular weight of 399.38 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,4-difluorophenyl)triazol-4-amine.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,4-difluorophenyl)triazol-4-amine
PubChem CID53082549
Molecular FormulaC18H11F2N5O2S
Molecular Weight399.38 g/mol
Exact Mass399.06
IUPAC Name5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,4-difluorophenyl)triazol-4-amine
SMILESNc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)nnn1-c1ccc(F)cc1F
InChIInChI=1S/C18H11F2N5O2S/c19-10-2-3-13(11(20)6-10)25-17(21)16(23-24-25)18-22-12(7-28-18)9-1-4-14-15(5-9)27-8-26-14/h1-7H,8,21H2
InChIKeyNFKZRFQJRLGMDE-UHFFFAOYSA-N
XLogP3.65
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-bromophenyl)triazol-4-amine
CID 53082547
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-amine
CID 7184943
2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)triazol-4-amine
CID 53034257
[4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine
CID 39197619
3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol
CID 28942294
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole
CID 20944699
5-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine
CID 53034218
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 9174003
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine
CID 16832866
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine
CID 62651876
5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenyltriazol-4-amine
CID 45499510

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,4-difluorophenyl)triazol-4-amine?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,4-difluorophenyl)triazol-4-amine (CID 53082549) is 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,4-difluorophenyl)triazol-4-amine.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,4-difluorophenyl)triazol-4-amine?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,4-difluorophenyl)triazol-4-amine is Nc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)nnn1-c1ccc(F)cc1F.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,4-difluorophenyl)triazol-4-amine?
The InChIKey is NFKZRFQJRLGMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N5O2S/c19-10-2-3-13(11(20)6-10)25-17(21)16(23-24-25)18-22-12(7-28-18)9-1-4-14-15(5-9)27-8-26-14/h1-7H,8,21H2.
What are the key properties of 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,4-difluorophenyl)triazol-4-amine?
5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,4-difluorophenyl)triazol-4-amine has a molecular weight of 399.38 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2,4-difluorophenyl)triazol-4-amine is sourced from PubChem (CID 53082549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).