carbamoyl triazole-1-carboxylate

C4H4N4O3 — CID 140664884

IUPACcarbamoyl triazole-1-carboxylate
SMILESNC(=O)OC(=O)n1ccnn1
InChIInChI=1S/C4H4N4O3/c5-3(9)11-4(10)8-2-1-6-7-8/h1-2H,(H2,5,9)
InChIKeyYQDLTMZCZHDBOE-UHFFFAOYSA-N
MW156.10 g/mol
LogP-0.66
Rot. Bonds

About carbamoyl triazole-1-carboxylate

carbamoyl triazole-1-carboxylate (PubChem CID 140664884) has the molecular formula C4H4N4O3 and a molecular weight of 156.10 g/mol. Its IUPAC name is carbamoyl triazole-1-carboxylate.

Molecular Properties

Compound Namecarbamoyl triazole-1-carboxylate
PubChem CID140664884
Molecular FormulaC4H4N4O3
Molecular Weight156.10 g/mol
Exact Mass156.03
IUPAC Namecarbamoyl triazole-1-carboxylate
SMILESNC(=O)OC(=O)n1ccnn1
InChIInChI=1S/C4H4N4O3/c5-3(9)11-4(10)8-2-1-6-7-8/h1-2H,(H2,5,9)
InChIKeyYQDLTMZCZHDBOE-UHFFFAOYSA-N
XLogP-0.66
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.10
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

propyl triazole-1-carboxylate
CID 141183769
triazole-1-carboximidamide;hydrochloride
CID 18519220
(4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
CID 90939039
(4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91031356
(5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91424998
morpholine;triazole-1-carboxylic acid
CID 161053581
3-methoxy-2-(triazol-1-yl)propanamide
CID 91293121
(4-fluoro-5-phenyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91204155
(4-chloro-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 91476608
(4,5-diphenyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91155285
2-octyl-1-(triazol-1-yl)dodecan-1-one
CID 19788746
carboxy(triazol-1-yl)carbamic acid
CID 67445650

Frequently Asked Questions

What is the IUPAC name of carbamoyl triazole-1-carboxylate?
The IUPAC name of carbamoyl triazole-1-carboxylate (CID 140664884) is carbamoyl triazole-1-carboxylate.
What is the SMILES notation for carbamoyl triazole-1-carboxylate?
The canonical SMILES for carbamoyl triazole-1-carboxylate is NC(=O)OC(=O)n1ccnn1.
What is the InChIKey of carbamoyl triazole-1-carboxylate?
The InChIKey is YQDLTMZCZHDBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4O3/c5-3(9)11-4(10)8-2-1-6-7-8/h1-2H,(H2,5,9).
What are the key properties of carbamoyl triazole-1-carboxylate?
carbamoyl triazole-1-carboxylate has a molecular weight of 156.10 g/mol, XLogP of -0.66, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl triazole-1-carboxylate is sourced from PubChem (CID 140664884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).