1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea

C16H17N5O3S — CID 122275982

IUPAC1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
SMILESCOc1cc(NC(=O)NCc2cn(-c3ccsc3)nn2)cc(OC)c1
InChIInChI=1S/C16H17N5O3S/c1-23-14-5-11(6-15(7-14)24-2)18-16(22)17-8-12-9-21(20-19-12)13-3-4-25-10-13/h3-7,9-10H,8H2,1-2H3,(H2,17,18,22)
InChIKeyGKQSIASTTKYYOC-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.67
Rot. Bonds6

About 1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea

1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea (PubChem CID 122275982) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
PubChem CID122275982
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
SMILESCOc1cc(NC(=O)NCc2cn(-c3ccsc3)nn2)cc(OC)c1
InChIInChI=1S/C16H17N5O3S/c1-23-14-5-11(6-15(7-14)24-2)18-16(22)17-8-12-9-21(20-19-12)13-3-4-25-10-13/h3-7,9-10H,8H2,1-2H3,(H2,17,18,22)
InChIKeyGKQSIASTTKYYOC-UHFFFAOYSA-N
XLogP2.67
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea (CID 122275982) is 1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea is COc1cc(NC(=O)NCc2cn(-c3ccsc3)nn2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The InChIKey is GKQSIASTTKYYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-23-14-5-11(6-15(7-14)24-2)18-16(22)17-8-12-9-21(20-19-12)13-3-4-25-10-13/h3-7,9-10H,8H2,1-2H3,(H2,17,18,22).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea has a molecular weight of 359.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea is sourced from PubChem (CID 122275982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).