[5-(ethanethioylamino)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid

C16H21N5O2S — CID 90705805

IUPAC[5-(ethanethioylamino)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid
SMILESCC(=S)NCCCCC(NC(=O)O)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H21N5O2S/c1-11(24)17-10-6-5-9-13(18-16(22)23)15-19-14(20-21-15)12-7-3-2-4-8-12/h2-4,7-8,13,18H,5-6,9-10H2,1H3,(H,17,24)(H,22,23)(H,19,20,21)
InChIKeyRBGNWIFXQGQCBG-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.89
Rot. Bonds8

About [5-(ethanethioylamino)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid

[5-(ethanethioylamino)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid (PubChem CID 90705805) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is [5-(ethanethioylamino)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid.

Molecular Properties

Compound Name[5-(ethanethioylamino)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid
PubChem CID90705805
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name[5-(ethanethioylamino)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid
SMILESCC(=S)NCCCCC(NC(=O)O)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H21N5O2S/c1-11(24)17-10-6-5-9-13(18-16(22)23)15-19-14(20-21-15)12-7-3-2-4-8-12/h2-4,7-8,13,18H,5-6,9-10H2,1H3,(H,17,24)(H,22,23)(H,19,20,21)
InChIKeyRBGNWIFXQGQCBG-UHFFFAOYSA-N
XLogP2.89
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(ethanethioylamino)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid?
The IUPAC name of [5-(ethanethioylamino)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid (CID 90705805) is [5-(ethanethioylamino)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid.
What is the SMILES notation for [5-(ethanethioylamino)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid?
The canonical SMILES for [5-(ethanethioylamino)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid is CC(=S)NCCCCC(NC(=O)O)c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of [5-(ethanethioylamino)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid?
The InChIKey is RBGNWIFXQGQCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-11(24)17-10-6-5-9-13(18-16(22)23)15-19-14(20-21-15)12-7-3-2-4-8-12/h2-4,7-8,13,18H,5-6,9-10H2,1H3,(H,17,24)(H,22,23)(H,19,20,21).
What are the key properties of [5-(ethanethioylamino)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid?
[5-(ethanethioylamino)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid has a molecular weight of 347.44 g/mol, XLogP of 2.89, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(ethanethioylamino)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)pentyl]carbamic acid is sourced from PubChem (CID 90705805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).