1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea

C16H10Cl2F3N7OS — CID 171409198

IUPAC1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea
SMILESC[C@H](NC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1Cl)c1ncnn1-c1ncc(C#N)s1
InChIInChI=1S/C16H10Cl2F3N7OS/c1-7(13-24-6-25-28(13)15-23-5-8(4-22)30-15)26-14(29)27-12-2-9(16(19,20)21)10(17)3-11(12)18/h2-3,5-7H,1H3,(H2,26,27,29)/t7-/m0/s1
InChIKeySWNLASOZHPQZSE-ZETCQYMHSA-N
MW476.27 g/mol
LogP4.80
Rot. Bonds4

About 1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea

1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea (PubChem CID 171409198) has the molecular formula C16H10Cl2F3N7OS and a molecular weight of 476.27 g/mol. Its IUPAC name is 1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea
PubChem CID171409198
Molecular FormulaC16H10Cl2F3N7OS
Molecular Weight476.27 g/mol
Exact Mass475.00
IUPAC Name1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea
SMILESC[C@H](NC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1Cl)c1ncnn1-c1ncc(C#N)s1
InChIInChI=1S/C16H10Cl2F3N7OS/c1-7(13-24-6-25-28(13)15-23-5-8(4-22)30-15)26-14(29)27-12-2-9(16(19,20)21)10(17)3-11(12)18/h2-3,5-7H,1H3,(H2,26,27,29)/t7-/m0/s1
InChIKeySWNLASOZHPQZSE-ZETCQYMHSA-N
XLogP4.80
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.27
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea (CID 171409198) is 1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea is C[C@H](NC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1Cl)c1ncnn1-c1ncc(C#N)s1.
What is the InChIKey of 1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is SWNLASOZHPQZSE-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H10Cl2F3N7OS/c1-7(13-24-6-25-28(13)15-23-5-8(4-22)30-15)26-14(29)27-12-2-9(16(19,20)21)10(17)3-11(12)18/h2-3,5-7H,1H3,(H2,26,27,29)/t7-/m0/s1.
What are the key properties of 1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea?
1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 476.27 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171409198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).