4-chloro-2-(1,1,1-trifluoropropan-2-ylamino)-1,3-thiazole-5-carbonitrile

C7H5ClF3N3S — CID 130948160

IUPAC4-chloro-2-(1,1,1-trifluoropropan-2-ylamino)-1,3-thiazole-5-carbonitrile
SMILESCC(Nc1nc(Cl)c(C#N)s1)C(F)(F)F
InChIInChI=1S/C7H5ClF3N3S/c1-3(7(9,10)11)13-6-14-5(8)4(2-12)15-6/h3H,1H3,(H,13,14)
InChIKeyTUQKVUYBJPBGRL-UHFFFAOYSA-N
MW255.65 g/mol
LogP3.03
Rot. Bonds2

About 4-chloro-2-(1,1,1-trifluoropropan-2-ylamino)-1,3-thiazole-5-carbonitrile

4-chloro-2-(1,1,1-trifluoropropan-2-ylamino)-1,3-thiazole-5-carbonitrile (PubChem CID 130948160) has the molecular formula C7H5ClF3N3S and a molecular weight of 255.65 g/mol. Its IUPAC name is 4-chloro-2-(1,1,1-trifluoropropan-2-ylamino)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(1,1,1-trifluoropropan-2-ylamino)-1,3-thiazole-5-carbonitrile
PubChem CID130948160
Molecular FormulaC7H5ClF3N3S
Molecular Weight255.65 g/mol
Exact Mass254.98
IUPAC Name4-chloro-2-(1,1,1-trifluoropropan-2-ylamino)-1,3-thiazole-5-carbonitrile
SMILESCC(Nc1nc(Cl)c(C#N)s1)C(F)(F)F
InChIInChI=1S/C7H5ClF3N3S/c1-3(7(9,10)11)13-6-14-5(8)4(2-12)15-6/h3H,1H3,(H,13,14)
InChIKeyTUQKVUYBJPBGRL-UHFFFAOYSA-N
XLogP3.03
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.65
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1,1,1-trifluoropropan-2-ylamino)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(1,1,1-trifluoropropan-2-ylamino)-1,3-thiazole-5-carbonitrile (CID 130948160) is 4-chloro-2-(1,1,1-trifluoropropan-2-ylamino)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(1,1,1-trifluoropropan-2-ylamino)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(1,1,1-trifluoropropan-2-ylamino)-1,3-thiazole-5-carbonitrile is CC(Nc1nc(Cl)c(C#N)s1)C(F)(F)F.
What is the InChIKey of 4-chloro-2-(1,1,1-trifluoropropan-2-ylamino)-1,3-thiazole-5-carbonitrile?
The InChIKey is TUQKVUYBJPBGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3N3S/c1-3(7(9,10)11)13-6-14-5(8)4(2-12)15-6/h3H,1H3,(H,13,14).
What are the key properties of 4-chloro-2-(1,1,1-trifluoropropan-2-ylamino)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(1,1,1-trifluoropropan-2-ylamino)-1,3-thiazole-5-carbonitrile has a molecular weight of 255.65 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1,1,1-trifluoropropan-2-ylamino)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 130948160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).