methyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate

C6H8N4O3 — CID 146299699

IUPACmethyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate
SMILESCNC(=O)c1n[nH]nc1C(=O)OC
InChIInChI=1S/C6H8N4O3/c1-7-5(11)3-4(6(12)13-2)9-10-8-3/h1-2H3,(H,7,11)(H,8,9,10)
InChIKeySKCYSDWPDJZOOC-UHFFFAOYSA-N
MW184.16 g/mol
LogP-1.05
Rot. Bonds2

About methyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate

methyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate (PubChem CID 146299699) has the molecular formula C6H8N4O3 and a molecular weight of 184.16 g/mol. Its IUPAC name is methyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate
PubChem CID146299699
Molecular FormulaC6H8N4O3
Molecular Weight184.16 g/mol
Exact Mass184.06
IUPAC Namemethyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate
SMILESCNC(=O)c1n[nH]nc1C(=O)OC
InChIInChI=1S/C6H8N4O3/c1-7-5(11)3-4(6(12)13-2)9-10-8-3/h1-2H3,(H,7,11)(H,8,9,10)
InChIKeySKCYSDWPDJZOOC-UHFFFAOYSA-N
XLogP-1.05
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate
CID 103121222
5-(methylcarbamoyl)-2H-triazole-4-carboxylic acid
CID 117213997
5-(dimethylcarbamoyl)-2H-triazole-4-carboxylic acid
CID 117213998
5-(ethylcarbamoyl)-2H-triazole-4-carboxylic acid
CID 117214061
5-(propan-2-ylcarbamoyl)-2H-triazole-4-carboxylic acid
CID 117214063
Methyl 4-(methylcarbamoyl)-1,2,5-thiadiazole-3-carboxylate
CID 130666968
methyl 5-(aminomethyl)-1H-1,2,3-triazole-4-carboxylate
CID 131546358
ethyl 5-[(dimethylamino)methyl]-1H-1,2,3-triazole-4-carboxylate
CID 150002034
ethyl 5-[(ethylamino)methyl]-1H-1,2,3-triazole-4-carboxylate
CID 165462443
tert-butyl 5-[(methylamino)methyl]-1H-1,2,3-triazole-4-carboxylate
CID 165462460
ethyl 5-[(methylamino)methyl]-1H-1,2,3-triazole-4-carboxylate
CID 165466420
methyl 5-[(ethylamino)methyl]-1H-1,2,3-triazole-4-carboxylate
CID 165467046

Frequently Asked Questions

What is the IUPAC name of methyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate?
The IUPAC name of methyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate (CID 146299699) is methyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate is CNC(=O)c1n[nH]nc1C(=O)OC.
What is the InChIKey of methyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate?
The InChIKey is SKCYSDWPDJZOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O3/c1-7-5(11)3-4(6(12)13-2)9-10-8-3/h1-2H3,(H,7,11)(H,8,9,10).
What are the key properties of methyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate?
methyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate has a molecular weight of 184.16 g/mol, XLogP of -1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(methylcarbamoyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 146299699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).