4-benzyl-3-isocyanato-1,2,4-triazole

C10H8N4O — CID 83383120

IUPAC4-benzyl-3-isocyanato-1,2,4-triazole
SMILESO=C=Nc1nncn1Cc1ccccc1
InChIInChI=1S/C10H8N4O/c15-8-11-10-13-12-7-14(10)6-9-4-2-1-3-5-9/h1-5,7H,6H2
InChIKeyPIQUFSGUIHOYMW-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.29
Rot. Bonds3

About 4-benzyl-3-isocyanato-1,2,4-triazole

4-benzyl-3-isocyanato-1,2,4-triazole (PubChem CID 83383120) has the molecular formula C10H8N4O and a molecular weight of 200.20 g/mol. Its IUPAC name is 4-benzyl-3-isocyanato-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-isocyanato-1,2,4-triazole
PubChem CID83383120
Molecular FormulaC10H8N4O
Molecular Weight200.20 g/mol
Exact Mass200.07
IUPAC Name4-benzyl-3-isocyanato-1,2,4-triazole
SMILESO=C=Nc1nncn1Cc1ccccc1
InChIInChI=1S/C10H8N4O/c15-8-11-10-13-12-7-14(10)6-9-4-2-1-3-5-9/h1-5,7H,6H2
InChIKeyPIQUFSGUIHOYMW-UHFFFAOYSA-N
XLogP1.29
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-3-chloro-1,2,4-triazole
CID 63384679
4-benzyl-3-(2-phenylethyl)-1,2,4-triazole
CID 141167274
5-amino-1-benzylpyrido[4,3-d]pyrimidin-4-one
CID 13258439
4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid
CID 83897709
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate
CID 172839532
3,4-bis(2-phenylethyl)-1,2,4-triazole
CID 141167257
4-(2-phenylethyl)-3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole
CID 20726524
3-amino-5-benzyl-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 110171162
3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole
CID 141167246
4-[(3,4-dichlorophenyl)methyl]-3-(2-phenylethyl)-1,2,4-triazole
CID 141167255
[4-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(furan-2-yl)methanone
CID 53192506
[4-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-cyclopropylmethanone
CID 53192510

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-isocyanato-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-isocyanato-1,2,4-triazole (CID 83383120) is 4-benzyl-3-isocyanato-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-isocyanato-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-isocyanato-1,2,4-triazole is O=C=Nc1nncn1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-isocyanato-1,2,4-triazole?
The InChIKey is PIQUFSGUIHOYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O/c15-8-11-10-13-12-7-14(10)6-9-4-2-1-3-5-9/h1-5,7H,6H2.
What are the key properties of 4-benzyl-3-isocyanato-1,2,4-triazole?
4-benzyl-3-isocyanato-1,2,4-triazole has a molecular weight of 200.20 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-isocyanato-1,2,4-triazole is sourced from PubChem (CID 83383120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).