1-(1-benzothiophen-2-ylmethyl)-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea

C14H15N5OS — CID 46982365

IUPAC1-(1-benzothiophen-2-ylmethyl)-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea
SMILESCc1nc(NC(=O)NCc2cc3ccccc3s2)nn1C
InChIInChI=1S/C14H15N5OS/c1-9-16-13(18-19(9)2)17-14(20)15-8-11-7-10-5-3-4-6-12(10)21-11/h3-7H,8H2,1-2H3,(H2,15,17,18,20)
InChIKeyMCPZRYXWVSBVSX-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.66
Rot. Bonds3

About 1-(1-benzothiophen-2-ylmethyl)-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea

1-(1-benzothiophen-2-ylmethyl)-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea (PubChem CID 46982365) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-ylmethyl)-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-(1-benzothiophen-2-ylmethyl)-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea
PubChem CID46982365
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name1-(1-benzothiophen-2-ylmethyl)-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea
SMILESCc1nc(NC(=O)NCc2cc3ccccc3s2)nn1C
InChIInChI=1S/C14H15N5OS/c1-9-16-13(18-19(9)2)17-14(20)15-8-11-7-10-5-3-4-6-12(10)21-11/h3-7H,8H2,1-2H3,(H2,15,17,18,20)
InChIKeyMCPZRYXWVSBVSX-UHFFFAOYSA-N
XLogP2.66
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-ylmethyl)-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-(1-benzothiophen-2-ylmethyl)-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea (CID 46982365) is 1-(1-benzothiophen-2-ylmethyl)-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-(1-benzothiophen-2-ylmethyl)-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-(1-benzothiophen-2-ylmethyl)-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea is Cc1nc(NC(=O)NCc2cc3ccccc3s2)nn1C.
What is the InChIKey of 1-(1-benzothiophen-2-ylmethyl)-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea?
The InChIKey is MCPZRYXWVSBVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-9-16-13(18-19(9)2)17-14(20)15-8-11-7-10-5-3-4-6-12(10)21-11/h3-7H,8H2,1-2H3,(H2,15,17,18,20).
What are the key properties of 1-(1-benzothiophen-2-ylmethyl)-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea?
1-(1-benzothiophen-2-ylmethyl)-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea has a molecular weight of 301.38 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-ylmethyl)-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 46982365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).