N-[3-(methylamino)-3-oxopropyl]-2H-triazole-4-carboxamide

C7H11N5O2 — CID 78968296

IUPACN-[3-(methylamino)-3-oxopropyl]-2H-triazole-4-carboxamide
SMILESCNC(=O)CCNC(=O)c1cn[nH]n1
InChIInChI=1S/C7H11N5O2/c1-8-6(13)2-3-9-7(14)5-4-10-12-11-5/h4H,2-3H2,1H3,(H,8,13)(H,9,14)(H,10,11,12)
InChIKeyMODRQXXDLKERGW-UHFFFAOYSA-N
MW197.20 g/mol
LogP-1.33
Rot. Bonds4

About N-[3-(methylamino)-3-oxopropyl]-2H-triazole-4-carboxamide

N-[3-(methylamino)-3-oxopropyl]-2H-triazole-4-carboxamide (PubChem CID 78968296) has the molecular formula C7H11N5O2 and a molecular weight of 197.20 g/mol. Its IUPAC name is N-[3-(methylamino)-3-oxopropyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(methylamino)-3-oxopropyl]-2H-triazole-4-carboxamide
PubChem CID78968296
Molecular FormulaC7H11N5O2
Molecular Weight197.20 g/mol
Exact Mass197.09
IUPAC NameN-[3-(methylamino)-3-oxopropyl]-2H-triazole-4-carboxamide
SMILESCNC(=O)CCNC(=O)c1cn[nH]n1
InChIInChI=1S/C7H11N5O2/c1-8-6(13)2-3-9-7(14)5-4-10-12-11-5/h4H,2-3H2,1H3,(H,8,13)(H,9,14)(H,10,11,12)
InChIKeyMODRQXXDLKERGW-UHFFFAOYSA-N
XLogP-1.33
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)-3-oxopropyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[3-(methylamino)-3-oxopropyl]-2H-triazole-4-carboxamide (CID 78968296) is N-[3-(methylamino)-3-oxopropyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[3-(methylamino)-3-oxopropyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[3-(methylamino)-3-oxopropyl]-2H-triazole-4-carboxamide is CNC(=O)CCNC(=O)c1cn[nH]n1.
What is the InChIKey of N-[3-(methylamino)-3-oxopropyl]-2H-triazole-4-carboxamide?
The InChIKey is MODRQXXDLKERGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O2/c1-8-6(13)2-3-9-7(14)5-4-10-12-11-5/h4H,2-3H2,1H3,(H,8,13)(H,9,14)(H,10,11,12).
What are the key properties of N-[3-(methylamino)-3-oxopropyl]-2H-triazole-4-carboxamide?
N-[3-(methylamino)-3-oxopropyl]-2H-triazole-4-carboxamide has a molecular weight of 197.20 g/mol, XLogP of -1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)-3-oxopropyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 78968296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).