3-chloro-5-[cyclopropylmethyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile

C11H11ClF3N3S — CID 133429622

IUPAC3-chloro-5-[cyclopropylmethyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N(CCC(F)(F)F)CC1CC1
InChIInChI=1S/C11H11ClF3N3S/c12-9-8(5-16)10(19-17-9)18(6-7-1-2-7)4-3-11(13,14)15/h7H,1-4,6H2
InChIKeyKWBRRUHXLZYZRN-UHFFFAOYSA-N
MW309.74 g/mol
LogP3.84
Rot. Bonds5

About 3-chloro-5-[cyclopropylmethyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[cyclopropylmethyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile (PubChem CID 133429622) has the molecular formula C11H11ClF3N3S and a molecular weight of 309.74 g/mol. Its IUPAC name is 3-chloro-5-[cyclopropylmethyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[cyclopropylmethyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile
PubChem CID133429622
Molecular FormulaC11H11ClF3N3S
Molecular Weight309.74 g/mol
Exact Mass309.03
IUPAC Name3-chloro-5-[cyclopropylmethyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N(CCC(F)(F)F)CC1CC1
InChIInChI=1S/C11H11ClF3N3S/c12-9-8(5-16)10(19-17-9)18(6-7-1-2-7)4-3-11(13,14)15/h7H,1-4,6H2
InChIKeyKWBRRUHXLZYZRN-UHFFFAOYSA-N
XLogP3.84
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.74
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[cyclopropylmethyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[cyclopropylmethyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile (CID 133429622) is 3-chloro-5-[cyclopropylmethyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[cyclopropylmethyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[cyclopropylmethyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1N(CCC(F)(F)F)CC1CC1.
What is the InChIKey of 3-chloro-5-[cyclopropylmethyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is KWBRRUHXLZYZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3S/c12-9-8(5-16)10(19-17-9)18(6-7-1-2-7)4-3-11(13,14)15/h7H,1-4,6H2.
What are the key properties of 3-chloro-5-[cyclopropylmethyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[cyclopropylmethyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 309.74 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[cyclopropylmethyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133429622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).