N-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide

C12H17N5OS — CID 119429941

IUPACN-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide
SMILESCNCCCNC(=O)c1cn(Cc2cccs2)nn1
InChIInChI=1S/C12H17N5OS/c1-13-5-3-6-14-12(18)11-9-17(16-15-11)8-10-4-2-7-19-10/h2,4,7,9,13H,3,5-6,8H2,1H3,(H,14,18)
InChIKeyPPUHKCYXGQAGCZ-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.73
Rot. Bonds7

About N-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide

N-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide (PubChem CID 119429941) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is N-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide
PubChem CID119429941
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC NameN-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide
SMILESCNCCCNC(=O)c1cn(Cc2cccs2)nn1
InChIInChI=1S/C12H17N5OS/c1-13-5-3-6-14-12(18)11-9-17(16-15-11)8-10-4-2-7-19-10/h2,4,7,9,13H,3,5-6,8H2,1H3,(H,14,18)
InChIKeyPPUHKCYXGQAGCZ-UHFFFAOYSA-N
XLogP0.73
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid
CID 119219901
2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119225272
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 119525513
1-methyl-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 45497207
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide;hydrochloride
CID 120889134
2-[4-(thiophen-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288328
3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119191173
N-[1-(4-fluorophenyl)cyclopentyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 139004999
N-(2-acetamidoethyl)-1-benzyltriazole-4-carboxamide
CID 35052567
1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 100685923
methyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate
CID 42215304
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 120643857

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide (CID 119429941) is N-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide is CNCCCNC(=O)c1cn(Cc2cccs2)nn1.
What is the InChIKey of N-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is PPUHKCYXGQAGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-13-5-3-6-14-12(18)11-9-17(16-15-11)8-10-4-2-7-19-10/h2,4,7,9,13H,3,5-6,8H2,1H3,(H,14,18).
What are the key properties of N-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide?
N-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 279.37 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 119429941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).