1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trifluorophenyl)urea

C12H12F3N5OS — CID 71864258

IUPAC1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trifluorophenyl)urea
SMILESCCn1c(CNC(=O)Nc2cc(F)c(F)c(F)c2)n[nH]c1=S
InChIInChI=1S/C12H12F3N5OS/c1-2-20-9(18-19-12(20)22)5-16-11(21)17-6-3-7(13)10(15)8(14)4-6/h3-4H,2,5H2,1H3,(H,19,22)(H2,16,17,21)
InChIKeyISTJCYUMXBMFOO-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.70
Rot. Bonds4

About 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trifluorophenyl)urea

1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trifluorophenyl)urea (PubChem CID 71864258) has the molecular formula C12H12F3N5OS and a molecular weight of 331.32 g/mol. Its IUPAC name is 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trifluorophenyl)urea
PubChem CID71864258
Molecular FormulaC12H12F3N5OS
Molecular Weight331.32 g/mol
Exact Mass331.07
IUPAC Name1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trifluorophenyl)urea
SMILESCCn1c(CNC(=O)Nc2cc(F)c(F)c(F)c2)n[nH]c1=S
InChIInChI=1S/C12H12F3N5OS/c1-2-20-9(18-19-12(20)22)5-16-11(21)17-6-3-7(13)10(15)8(14)4-6/h3-4H,2,5H2,1H3,(H,19,22)(H2,16,17,21)
InChIKeyISTJCYUMXBMFOO-UHFFFAOYSA-N
XLogP2.70
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trifluorophenyl)urea (CID 71864258) is 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trifluorophenyl)urea is CCn1c(CNC(=O)Nc2cc(F)c(F)c(F)c2)n[nH]c1=S.
What is the InChIKey of 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trifluorophenyl)urea?
The InChIKey is ISTJCYUMXBMFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5OS/c1-2-20-9(18-19-12(20)22)5-16-11(21)17-6-3-7(13)10(15)8(14)4-6/h3-4H,2,5H2,1H3,(H,19,22)(H2,16,17,21).
What are the key properties of 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trifluorophenyl)urea?
1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trifluorophenyl)urea has a molecular weight of 331.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trifluorophenyl)urea is sourced from PubChem (CID 71864258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).