1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea

C14H17N5O2S — CID 118780047

IUPAC1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
SMILESCC1Cc2cc(NC(=O)NCCSc3cn[nH]n3)ccc2O1
InChIInChI=1S/C14H17N5O2S/c1-9-6-10-7-11(2-3-12(10)21-9)17-14(20)15-4-5-22-13-8-16-19-18-13/h2-3,7-9H,4-6H2,1H3,(H2,15,17,20)(H,16,18,19)
InChIKeyAZKUYFMQORXVQT-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.04
Rot. Bonds5

About 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea

1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea (PubChem CID 118780047) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
PubChem CID118780047
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
SMILESCC1Cc2cc(NC(=O)NCCSc3cn[nH]n3)ccc2O1
InChIInChI=1S/C14H17N5O2S/c1-9-6-10-7-11(2-3-12(10)21-9)17-14(20)15-4-5-22-13-8-16-19-18-13/h2-3,7-9H,4-6H2,1H3,(H2,15,17,20)(H,16,18,19)
InChIKeyAZKUYFMQORXVQT-UHFFFAOYSA-N
XLogP2.04
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 72852947
CID 72852947
CID 72938951
CID 72938951
CID 97456721
CID 97456721
CID 97456722
CID 97456722
CID 118762161
CID 118762161
CID 118776637
CID 118776637
CID 118777393
CID 118777393
CID 125158659
CID 125158659
CID 125159068
CID 125159068
CID 125166203
CID 125166203
CID 125166204
CID 125166204
CID 125168488
CID 125168488

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The IUPAC name of 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea (CID 118780047) is 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The canonical SMILES for 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea is CC1Cc2cc(NC(=O)NCCSc3cn[nH]n3)ccc2O1.
What is the InChIKey of 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The InChIKey is AZKUYFMQORXVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-9-6-10-7-11(2-3-12(10)21-9)17-14(20)15-4-5-22-13-8-16-19-18-13/h2-3,7-9H,4-6H2,1H3,(H2,15,17,20)(H,16,18,19).
What are the key properties of 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea has a molecular weight of 319.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea is sourced from PubChem (CID 118780047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).