6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide

C16H21N5O2S — CID 11551982

IUPAC6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide
SMILESO=C(CS)NCCCCCC(=O)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H21N5O2S/c22-15(4-2-1-3-9-18-16(23)10-24)20-13-5-7-14(8-6-13)21-12-17-11-19-21/h5-8,11-12,24H,1-4,9-10H2,(H,18,23)(H,20,22)
InChIKeyVNLSRHWOPJOFBG-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.81
Rot. Bonds9

About 6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide

6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide (PubChem CID 11551982) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide.

Molecular Properties

Compound Name6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide
PubChem CID11551982
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide
SMILESO=C(CS)NCCCCCC(=O)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H21N5O2S/c22-15(4-2-1-3-9-18-16(23)10-24)20-13-5-7-14(8-6-13)21-12-17-11-19-21/h5-8,11-12,24H,1-4,9-10H2,(H,18,23)(H,20,22)
InChIKeyVNLSRHWOPJOFBG-UHFFFAOYSA-N
XLogP1.81
TPSA88.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid
CID 60934318
2-bromo-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 63680079
N-phenyl-5-[(2-sulfanylacetyl)amino]pentanamide
CID 11623126
2-methylsulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 47156538
2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid
CID 104569135
[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
CID 66927702
7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide
CID 119866354
4-(4-ethylphenyl)-4-oxo-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 37122275
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 37121741
N-[4-(2-aminophenyl)phenyl]-6-[(2-sulfanylacetyl)amino]hexanamide
CID 25032156
(E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid
CID 54867041
N-pyridin-2-yl-6-[(2-sulfanylacetyl)amino]hexanamide
CID 11716112

Frequently Asked Questions

What is the IUPAC name of 6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide?
The IUPAC name of 6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide (CID 11551982) is 6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide.
What is the SMILES notation for 6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide?
The canonical SMILES for 6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide is O=C(CS)NCCCCCC(=O)Nc1ccc(-n2cncn2)cc1.
What is the InChIKey of 6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide?
The InChIKey is VNLSRHWOPJOFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c22-15(4-2-1-3-9-18-16(23)10-24)20-13-5-7-14(8-6-13)21-12-17-11-19-21/h5-8,11-12,24H,1-4,9-10H2,(H,18,23)(H,20,22).
What are the key properties of 6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide?
6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide has a molecular weight of 347.44 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide is sourced from PubChem (CID 11551982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).