1-[3-(1-methoxyethyl)phenyl]-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea

C16H23N5O2S — CID 102559364

IUPAC1-[3-(1-methoxyethyl)phenyl]-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCOC(C)c1cccc(NC(=O)NCc2n[nH]c(=S)n2C(C)C)c1
InChIInChI=1S/C16H23N5O2S/c1-10(2)21-14(19-20-16(21)24)9-17-15(22)18-13-7-5-6-12(8-13)11(3)23-4/h5-8,10-11H,9H2,1-4H3,(H,20,24)(H2,17,18,22)
InChIKeyAIXOHZTYBCSXLD-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.55
Rot. Bonds6

About 1-[3-(1-methoxyethyl)phenyl]-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea

1-[3-(1-methoxyethyl)phenyl]-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 102559364) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[3-(1-methoxyethyl)phenyl]-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-(1-methoxyethyl)phenyl]-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea
PubChem CID102559364
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name1-[3-(1-methoxyethyl)phenyl]-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCOC(C)c1cccc(NC(=O)NCc2n[nH]c(=S)n2C(C)C)c1
InChIInChI=1S/C16H23N5O2S/c1-10(2)21-14(19-20-16(21)24)9-17-15(22)18-13-7-5-6-12(8-13)11(3)23-4/h5-8,10-11H,9H2,1-4H3,(H,20,24)(H2,17,18,22)
InChIKeyAIXOHZTYBCSXLD-UHFFFAOYSA-N
XLogP3.55
TPSA83.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methoxyethyl)phenyl]-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[3-(1-methoxyethyl)phenyl]-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea (CID 102559364) is 1-[3-(1-methoxyethyl)phenyl]-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[3-(1-methoxyethyl)phenyl]-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[3-(1-methoxyethyl)phenyl]-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea is COC(C)c1cccc(NC(=O)NCc2n[nH]c(=S)n2C(C)C)c1.
What is the InChIKey of 1-[3-(1-methoxyethyl)phenyl]-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is AIXOHZTYBCSXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-10(2)21-14(19-20-16(21)24)9-17-15(22)18-13-7-5-6-12(8-13)11(3)23-4/h5-8,10-11H,9H2,1-4H3,(H,20,24)(H2,17,18,22).
What are the key properties of 1-[3-(1-methoxyethyl)phenyl]-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea?
1-[3-(1-methoxyethyl)phenyl]-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 349.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methoxyethyl)phenyl]-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 102559364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).