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

C19H20ClF2N5OS — CID 58243640

IUPAC5-[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
SMILESCCn1c(-c2sc(N)nc2C2CC2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C19H20ClF2N5OS/c1-4-27-16(15-13(9-5-6-9)24-18(23)29-15)25-26-17(27)19(2,3)28-14-11(21)7-10(20)8-12(14)22/h7-9H,4-6H2,1-3H3,(H2,23,24)
InChIKeyJNRSMBUXZVCATK-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.13
Rot. Bonds6

About 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

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 (PubChem CID 58243640) has the molecular formula C19H20ClF2N5OS and a molecular weight of 439.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID58243640
Molecular FormulaC19H20ClF2N5OS
Molecular Weight439.92 g/mol
Exact Mass439.10
IUPAC Name5-[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
SMILESCCn1c(-c2sc(N)nc2C2CC2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C19H20ClF2N5OS/c1-4-27-16(15-13(9-5-6-9)24-18(23)29-15)25-26-17(27)19(2,3)28-14-11(21)7-10(20)8-12(14)22/h7-9H,4-6H2,1-3H3,(H2,23,24)
InChIKeyJNRSMBUXZVCATK-UHFFFAOYSA-N
XLogP5.13
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(-c2sc(N)nc2C2CC2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F.
What is the InChIKey of 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?
The InChIKey is JNRSMBUXZVCATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N5OS/c1-4-27-16(15-13(9-5-6-9)24-18(23)29-15)25-26-17(27)19(2,3)28-14-11(21)7-10(20)8-12(14)22/h7-9H,4-6H2,1-3H3,(H2,23,24).
What are the key properties of 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?
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 has a molecular weight of 439.92 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58243640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).