N-[3-(dimethylamino)propyl]-5-methyl-2H-triazole-4-carboxamide

C9H17N5O — CID 110691640

IUPACN-[3-(dimethylamino)propyl]-5-methyl-2H-triazole-4-carboxamide
SMILESCc1n[nH]nc1C(=O)NCCCN(C)C
InChIInChI=1S/C9H17N5O/c1-7-8(12-13-11-7)9(15)10-5-4-6-14(2)3/h4-6H2,1-3H3,(H,10,15)(H,11,12,13)
InChIKeyYNLLWWOIPSVQRS-UHFFFAOYSA-N
MW211.27 g/mol
LogP-0.21
Rot. Bonds5

About N-[3-(dimethylamino)propyl]-5-methyl-2H-triazole-4-carboxamide

N-[3-(dimethylamino)propyl]-5-methyl-2H-triazole-4-carboxamide (PubChem CID 110691640) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-5-methyl-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-5-methyl-2H-triazole-4-carboxamide
PubChem CID110691640
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC NameN-[3-(dimethylamino)propyl]-5-methyl-2H-triazole-4-carboxamide
SMILESCc1n[nH]nc1C(=O)NCCCN(C)C
InChIInChI=1S/C9H17N5O/c1-7-8(12-13-11-7)9(15)10-5-4-6-14(2)3/h4-6H2,1-3H3,(H,10,15)(H,11,12,13)
InChIKeyYNLLWWOIPSVQRS-UHFFFAOYSA-N
XLogP-0.21
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[3-(dimethylamino)propyl]-5-methyl-2H-triazole-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-5-methyl-2H-triazole-4-carboxamide (CID 110691640) is N-[3-(dimethylamino)propyl]-5-methyl-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-5-methyl-2H-triazole-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-5-methyl-2H-triazole-4-carboxamide is Cc1n[nH]nc1C(=O)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-5-methyl-2H-triazole-4-carboxamide?
The InChIKey is YNLLWWOIPSVQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O/c1-7-8(12-13-11-7)9(15)10-5-4-6-14(2)3/h4-6H2,1-3H3,(H,10,15)(H,11,12,13).
What are the key properties of N-[3-(dimethylamino)propyl]-5-methyl-2H-triazole-4-carboxamide?
N-[3-(dimethylamino)propyl]-5-methyl-2H-triazole-4-carboxamide has a molecular weight of 211.27 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-5-methyl-2H-triazole-4-carboxamide is sourced from PubChem (CID 110691640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).