1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

C18H15F3N8OS — CID 25138102

IUPAC1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cn(CCNc2ncnc3ccsc23)nn1
InChIInChI=1S/C18H15F3N8OS/c19-18(20,21)11-2-1-3-12(8-11)25-17(30)26-14-9-29(28-27-14)6-5-22-16-15-13(4-7-31-15)23-10-24-16/h1-4,7-10H,5-6H2,(H,22,23,24)(H2,25,26,30)
InChIKeyWYJOWCMPAGGKEI-UHFFFAOYSA-N
MW448.43 g/mol
LogP4.06
Rot. Bonds6

About 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 25138102) has the molecular formula C18H15F3N8OS and a molecular weight of 448.43 g/mol. Its IUPAC name is 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID25138102
Molecular FormulaC18H15F3N8OS
Molecular Weight448.43 g/mol
Exact Mass448.10
IUPAC Name1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cn(CCNc2ncnc3ccsc23)nn1
InChIInChI=1S/C18H15F3N8OS/c19-18(20,21)11-2-1-3-12(8-11)25-17(30)26-14-9-29(28-27-14)6-5-22-16-15-13(4-7-31-15)23-10-24-16/h1-4,7-10H,5-6H2,(H,22,23,24)(H2,25,26,30)
InChIKeyWYJOWCMPAGGKEI-UHFFFAOYSA-N
XLogP4.06
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 25138102) is 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cn(CCNc2ncnc3ccsc23)nn1.
What is the InChIKey of 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is WYJOWCMPAGGKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N8OS/c19-18(20,21)11-2-1-3-12(8-11)25-17(30)26-14-9-29(28-27-14)6-5-22-16-15-13(4-7-31-15)23-10-24-16/h1-4,7-10H,5-6H2,(H,22,23,24)(H2,25,26,30).
What are the key properties of 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 448.43 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]triazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 25138102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).