6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid

C14H18N4O3S — CID 119219901

IUPAC6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1cn(Cc2cccs2)nn1
InChIInChI=1S/C14H18N4O3S/c19-13(20)6-2-1-3-7-15-14(21)12-10-18(17-16-12)9-11-5-4-8-22-11/h4-5,8,10H,1-3,6-7,9H2,(H,15,21)(H,19,20)
InChIKeyVLECDEXFCHKXAK-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.76
Rot. Bonds9

About 6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid

6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid (PubChem CID 119219901) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid
PubChem CID119219901
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1cn(Cc2cccs2)nn1
InChIInChI=1S/C14H18N4O3S/c19-13(20)6-2-1-3-7-15-14(21)12-10-18(17-16-12)9-11-5-4-8-22-11/h4-5,8,10H,1-3,6-7,9H2,(H,15,21)(H,19,20)
InChIKeyVLECDEXFCHKXAK-UHFFFAOYSA-N
XLogP1.76
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.76
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

N-[3-(methylamino)propyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 119429941
3-[ethyl-[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119191173
2-[4-(thiophen-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288328
2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119225272
6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid
CID 119220200
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 119525513
6-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]hexanoic acid
CID 43170031
1-methyl-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 45497207
5-(3-thiophen-2-ylpropanoylamino)pentanoic acid
CID 62031946
N-(2-acetamidoethyl)-1-benzyltriazole-4-carboxamide
CID 35052567
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide;hydrochloride
CID 120889134
N-[1-(4-fluorophenyl)cyclopentyl]-1-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 139004999

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid (CID 119219901) is 6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1cn(Cc2cccs2)nn1.
What is the InChIKey of 6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid?
The InChIKey is VLECDEXFCHKXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c19-13(20)6-2-1-3-7-15-14(21)12-10-18(17-16-12)9-11-5-4-8-22-11/h4-5,8,10H,1-3,6-7,9H2,(H,15,21)(H,19,20).
What are the key properties of 6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid?
6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid has a molecular weight of 322.39 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 119219901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).