1,1-diethyl-3-(1-methylbenzotriazol-5-yl)urea

C12H17N5O — CID 653920

IUPAC1,1-diethyl-3-(1-methylbenzotriazol-5-yl)urea
SMILESCCN(CC)C(=O)Nc1ccc2c(c1)nnn2C
InChIInChI=1S/C12H17N5O/c1-4-17(5-2)12(18)13-9-6-7-11-10(8-9)14-15-16(11)3/h6-8H,4-5H2,1-3H3,(H,13,18)
InChIKeyXDHOJMRRSRYXRT-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.84
Rot. Bonds3

About 1,1-diethyl-3-(1-methylbenzotriazol-5-yl)urea

1,1-diethyl-3-(1-methylbenzotriazol-5-yl)urea (PubChem CID 653920) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 1,1-diethyl-3-(1-methylbenzotriazol-5-yl)urea.

Molecular Properties

Compound Name1,1-diethyl-3-(1-methylbenzotriazol-5-yl)urea
PubChem CID653920
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name1,1-diethyl-3-(1-methylbenzotriazol-5-yl)urea
SMILESCCN(CC)C(=O)Nc1ccc2c(c1)nnn2C
InChIInChI=1S/C12H17N5O/c1-4-17(5-2)12(18)13-9-6-7-11-10(8-9)14-15-16(11)3/h6-8H,4-5H2,1-3H3,(H,13,18)
InChIKeyXDHOJMRRSRYXRT-UHFFFAOYSA-N
XLogP1.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-(1-methylbenzotriazol-5-yl)urea?
The IUPAC name of 1,1-diethyl-3-(1-methylbenzotriazol-5-yl)urea (CID 653920) is 1,1-diethyl-3-(1-methylbenzotriazol-5-yl)urea.
What is the SMILES notation for 1,1-diethyl-3-(1-methylbenzotriazol-5-yl)urea?
The canonical SMILES for 1,1-diethyl-3-(1-methylbenzotriazol-5-yl)urea is CCN(CC)C(=O)Nc1ccc2c(c1)nnn2C.
What is the InChIKey of 1,1-diethyl-3-(1-methylbenzotriazol-5-yl)urea?
The InChIKey is XDHOJMRRSRYXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-4-17(5-2)12(18)13-9-6-7-11-10(8-9)14-15-16(11)3/h6-8H,4-5H2,1-3H3,(H,13,18).
What are the key properties of 1,1-diethyl-3-(1-methylbenzotriazol-5-yl)urea?
1,1-diethyl-3-(1-methylbenzotriazol-5-yl)urea has a molecular weight of 247.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-(1-methylbenzotriazol-5-yl)urea is sourced from PubChem (CID 653920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).