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

C18H13ClF3N7O — CID 171409532

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ncnn1-c1ccc(C#N)cn1
InChIInChI=1S/C18H13ClF3N7O/c1-10(16-25-9-26-29(16)15-5-2-11(7-23)8-24-15)27-17(30)28-12-3-4-14(19)13(6-12)18(20,21)22/h2-6,8-10H,1H3,(H2,27,28,30)/t10-/m0/s1
InChIKeyFQCLQNJWSNEDOT-JTQLQIEISA-N
MW435.80 g/mol
LogP4.09
Rot. Bonds4

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea (PubChem CID 171409532) has the molecular formula C18H13ClF3N7O and a molecular weight of 435.80 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
PubChem CID171409532
Molecular FormulaC18H13ClF3N7O
Molecular Weight435.80 g/mol
Exact Mass435.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ncnn1-c1ccc(C#N)cn1
InChIInChI=1S/C18H13ClF3N7O/c1-10(16-25-9-26-29(16)15-5-2-11(7-23)8-24-15)27-17(30)28-12-3-4-14(19)13(6-12)18(20,21)22/h2-6,8-10H,1H3,(H2,27,28,30)/t10-/m0/s1
InChIKeyFQCLQNJWSNEDOT-JTQLQIEISA-N
XLogP4.09
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.80
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea
CID 174221856
1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 171409444
1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 171409523
3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 162496214
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane
CID 163604754
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane
CID 163864970
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide
CID 162496253
1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 174221852
N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-2,3-bis(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide
CID 166878647
3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 146486802
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
6-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide
CID 164935954

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea (CID 171409532) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea is C[C@H](NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ncnn1-c1ccc(C#N)cn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea?
The InChIKey is FQCLQNJWSNEDOT-JTQLQIEISA-N. The full InChI is InChI=1S/C18H13ClF3N7O/c1-10(16-25-9-26-29(16)15-5-2-11(7-23)8-24-15)27-17(30)28-12-3-4-14(19)13(6-12)18(20,21)22/h2-6,8-10H,1H3,(H2,27,28,30)/t10-/m0/s1.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea has a molecular weight of 435.80 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea is sourced from PubChem (CID 171409532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).