1-(1-ethyltriazol-4-yl)-3-(thiophen-3-ylmethyl)urea

C10H13N5OS — CID 72922013

IUPAC1-(1-ethyltriazol-4-yl)-3-(thiophen-3-ylmethyl)urea
SMILESCCn1cc(NC(=O)NCc2ccsc2)nn1
InChIInChI=1S/C10H13N5OS/c1-2-15-6-9(13-14-15)12-10(16)11-5-8-3-4-17-7-8/h3-4,6-7H,2,5H2,1H3,(H2,11,12,16)
InChIKeyJWQLXDJGUUANHJ-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.68
Rot. Bonds4

About 1-(1-ethyltriazol-4-yl)-3-(thiophen-3-ylmethyl)urea

1-(1-ethyltriazol-4-yl)-3-(thiophen-3-ylmethyl)urea (PubChem CID 72922013) has the molecular formula C10H13N5OS and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-(1-ethyltriazol-4-yl)-3-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(1-ethyltriazol-4-yl)-3-(thiophen-3-ylmethyl)urea
PubChem CID72922013
Molecular FormulaC10H13N5OS
Molecular Weight251.31 g/mol
Exact Mass251.08
IUPAC Name1-(1-ethyltriazol-4-yl)-3-(thiophen-3-ylmethyl)urea
SMILESCCn1cc(NC(=O)NCc2ccsc2)nn1
InChIInChI=1S/C10H13N5OS/c1-2-15-6-9(13-14-15)12-10(16)11-5-8-3-4-17-7-8/h3-4,6-7H,2,5H2,1H3,(H2,11,12,16)
InChIKeyJWQLXDJGUUANHJ-UHFFFAOYSA-N
XLogP1.68
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyltriazol-4-yl)-3-(thiophen-3-ylmethyl)urea?
The IUPAC name of 1-(1-ethyltriazol-4-yl)-3-(thiophen-3-ylmethyl)urea (CID 72922013) is 1-(1-ethyltriazol-4-yl)-3-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 1-(1-ethyltriazol-4-yl)-3-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 1-(1-ethyltriazol-4-yl)-3-(thiophen-3-ylmethyl)urea is CCn1cc(NC(=O)NCc2ccsc2)nn1.
What is the InChIKey of 1-(1-ethyltriazol-4-yl)-3-(thiophen-3-ylmethyl)urea?
The InChIKey is JWQLXDJGUUANHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5OS/c1-2-15-6-9(13-14-15)12-10(16)11-5-8-3-4-17-7-8/h3-4,6-7H,2,5H2,1H3,(H2,11,12,16).
What are the key properties of 1-(1-ethyltriazol-4-yl)-3-(thiophen-3-ylmethyl)urea?
1-(1-ethyltriazol-4-yl)-3-(thiophen-3-ylmethyl)urea has a molecular weight of 251.31 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyltriazol-4-yl)-3-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 72922013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).