1-[3-(difluoromethylsulfanyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea

C12H13F2N5OS — CID 71852356

IUPAC1-[3-(difluoromethylsulfanyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESO=C(NCCc1ncn[nH]1)Nc1cccc(SC(F)F)c1
InChIInChI=1S/C12H13F2N5OS/c13-11(14)21-9-3-1-2-8(6-9)18-12(20)15-5-4-10-16-7-17-19-10/h1-3,6-7,11H,4-5H2,(H2,15,18,20)(H,16,17,19)
InChIKeyREIKKTOOVBVHTJ-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.48
Rot. Bonds6

About 1-[3-(difluoromethylsulfanyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea

1-[3-(difluoromethylsulfanyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea (PubChem CID 71852356) has the molecular formula C12H13F2N5OS and a molecular weight of 313.33 g/mol. Its IUPAC name is 1-[3-(difluoromethylsulfanyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethylsulfanyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
PubChem CID71852356
Molecular FormulaC12H13F2N5OS
Molecular Weight313.33 g/mol
Exact Mass313.08
IUPAC Name1-[3-(difluoromethylsulfanyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESO=C(NCCc1ncn[nH]1)Nc1cccc(SC(F)F)c1
InChIInChI=1S/C12H13F2N5OS/c13-11(14)21-9-3-1-2-8(6-9)18-12(20)15-5-4-10-16-7-17-19-10/h1-3,6-7,11H,4-5H2,(H2,15,18,20)(H,16,17,19)
InChIKeyREIKKTOOVBVHTJ-UHFFFAOYSA-N
XLogP2.48
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 71916862
N-[4-(methylsulfonyl)phenyl]-N'-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]urea
CID 72861311
1-(3,5-difluorophenyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 75399799
1-(3,4-difluorophenyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 75400105
N-[3-(Methylsulfanyl)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 596956
1-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 64531263
2-[3-[(4-Methyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079563
1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-(3-methylsulfanylphenyl)urea
CID 46354933
1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 54880059
1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 54880213
1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 54880224
4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
CID 54884844

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethylsulfanyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The IUPAC name of 1-[3-(difluoromethylsulfanyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea (CID 71852356) is 1-[3-(difluoromethylsulfanyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[3-(difluoromethylsulfanyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[3-(difluoromethylsulfanyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea is O=C(NCCc1ncn[nH]1)Nc1cccc(SC(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethylsulfanyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The InChIKey is REIKKTOOVBVHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5OS/c13-11(14)21-9-3-1-2-8(6-9)18-12(20)15-5-4-10-16-7-17-19-10/h1-3,6-7,11H,4-5H2,(H2,15,18,20)(H,16,17,19).
What are the key properties of 1-[3-(difluoromethylsulfanyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
1-[3-(difluoromethylsulfanyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea has a molecular weight of 313.33 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethylsulfanyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea is sourced from PubChem (CID 71852356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).