1-(1-methylbenzotriazol-5-yl)-3-(1,3,4-thiadiazol-2-yl)urea

C10H9N7OS — CID 126147580

IUPAC1-(1-methylbenzotriazol-5-yl)-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCn1nnc2cc(NC(=O)Nc3nncs3)ccc21
InChIInChI=1S/C10H9N7OS/c1-17-8-3-2-6(4-7(8)14-16-17)12-9(18)13-10-15-11-5-19-10/h2-5H,1H3,(H2,12,13,15,18)
InChIKeyJGRMQNYGUXEOSW-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.46
Rot. Bonds2

About 1-(1-methylbenzotriazol-5-yl)-3-(1,3,4-thiadiazol-2-yl)urea

1-(1-methylbenzotriazol-5-yl)-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 126147580) has the molecular formula C10H9N7OS and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-(1-methylbenzotriazol-5-yl)-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(1-methylbenzotriazol-5-yl)-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID126147580
Molecular FormulaC10H9N7OS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name1-(1-methylbenzotriazol-5-yl)-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCn1nnc2cc(NC(=O)Nc3nncs3)ccc21
InChIInChI=1S/C10H9N7OS/c1-17-8-3-2-6(4-7(8)14-16-17)12-9(18)13-10-15-11-5-19-10/h2-5H,1H3,(H2,12,13,15,18)
InChIKeyJGRMQNYGUXEOSW-UHFFFAOYSA-N
XLogP1.46
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylbenzotriazol-5-yl)-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(1-methylbenzotriazol-5-yl)-3-(1,3,4-thiadiazol-2-yl)urea (CID 126147580) is 1-(1-methylbenzotriazol-5-yl)-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(1-methylbenzotriazol-5-yl)-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(1-methylbenzotriazol-5-yl)-3-(1,3,4-thiadiazol-2-yl)urea is Cn1nnc2cc(NC(=O)Nc3nncs3)ccc21.
What is the InChIKey of 1-(1-methylbenzotriazol-5-yl)-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is JGRMQNYGUXEOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N7OS/c1-17-8-3-2-6(4-7(8)14-16-17)12-9(18)13-10-15-11-5-19-10/h2-5H,1H3,(H2,12,13,15,18).
What are the key properties of 1-(1-methylbenzotriazol-5-yl)-3-(1,3,4-thiadiazol-2-yl)urea?
1-(1-methylbenzotriazol-5-yl)-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 275.30 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylbenzotriazol-5-yl)-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 126147580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).