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

C14H17N5O2S — CID 125168488

IUPAC1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
SMILESC[C@@H]1Cc2cc(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)/t9-/m1/s1
InChIKeyAZKUYFMQORXVQT-SECBINFHSA-N
MW319.39 g/mol
LogP2.04
Rot. Bonds5

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

1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea (PubChem CID 125168488) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
PubChem CID125168488
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
SMILESC[C@@H]1Cc2cc(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)/t9-/m1/s1
InChIKeyAZKUYFMQORXVQT-SECBINFHSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The IUPAC name of 1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea (CID 125168488) is 1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The canonical SMILES for 1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea is C[C@@H]1Cc2cc(NC(=O)NCCSc3cn[nH]n3)ccc2O1.
What is the InChIKey of 1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The InChIKey is AZKUYFMQORXVQT-SECBINFHSA-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)/t9-/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
1-[(2R)-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-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea is sourced from PubChem (CID 125168488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).