3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea

C11H15N5OS — CID 46992212

IUPAC3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
SMILESCCn1cnc(NC(=O)N(C)Cc2ccsc2)n1
InChIInChI=1S/C11H15N5OS/c1-3-16-8-12-10(14-16)13-11(17)15(2)6-9-4-5-18-7-9/h4-5,7-8H,3,6H2,1-2H3,(H,13,14,17)
InChIKeyZMSNLGAUAXGCPN-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.02
Rot. Bonds4

About 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea

3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea (PubChem CID 46992212) has the molecular formula C11H15N5OS and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
PubChem CID46992212
Molecular FormulaC11H15N5OS
Molecular Weight265.34 g/mol
Exact Mass265.10
IUPAC Name3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
SMILESCCn1cnc(NC(=O)N(C)Cc2ccsc2)n1
InChIInChI=1S/C11H15N5OS/c1-3-16-8-12-10(14-16)13-11(17)15(2)6-9-4-5-18-7-9/h4-5,7-8H,3,6H2,1-2H3,(H,13,14,17)
InChIKeyZMSNLGAUAXGCPN-UHFFFAOYSA-N
XLogP2.02
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 46986444
3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea
CID 46982263
1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea
CID 46986302
1-methyl-3-propan-2-yl-1-(thiophen-3-ylmethyl)urea
CID 53016506
3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 115574006
3-(1-butyltetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 31126040
2-(ethylamino)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 60685569
1-methyl-3-naphthalen-1-yl-1-(thiophen-3-ylmethyl)urea
CID 17467272
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 61341427
2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 79804142
1-methyl-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1-(thiophen-3-ylmethyl)urea
CID 47050439
(2R)-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566204

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea?
The IUPAC name of 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea (CID 46992212) is 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea is CCn1cnc(NC(=O)N(C)Cc2ccsc2)n1.
What is the InChIKey of 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea?
The InChIKey is ZMSNLGAUAXGCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5OS/c1-3-16-8-12-10(14-16)13-11(17)15(2)6-9-4-5-18-7-9/h4-5,7-8H,3,6H2,1-2H3,(H,13,14,17).
What are the key properties of 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea?
3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea has a molecular weight of 265.34 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 46992212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).