4-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline

C14H18N4O2S — CID 82569447

IUPAC4-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline
SMILESNc1ccc(Cc2nc(CC3CCS(=O)(=O)C3)n[nH]2)cc1
InChIInChI=1S/C14H18N4O2S/c15-12-3-1-10(2-4-12)7-13-16-14(18-17-13)8-11-5-6-21(19,20)9-11/h1-4,11H,5-9,15H2,(H,16,17,18)
InChIKeyBVNWAPRLTBNONC-UHFFFAOYSA-N
MW306.39 g/mol
LogP0.95
Rot. Bonds4

About 4-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline

4-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline (PubChem CID 82569447) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline
PubChem CID82569447
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name4-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline
SMILESNc1ccc(Cc2nc(CC3CCS(=O)(=O)C3)n[nH]2)cc1
InChIInChI=1S/C14H18N4O2S/c15-12-3-1-10(2-4-12)7-13-16-14(18-17-13)8-11-5-6-21(19,20)9-11/h1-4,11H,5-9,15H2,(H,16,17,18)
InChIKeyBVNWAPRLTBNONC-UHFFFAOYSA-N
XLogP0.95
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569655
4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 61338923
4-[[3-(1,3-thiazol-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 82568693
5-chloro-3-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyridazin-6-one
CID 117105285
4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline
CID 62131984
[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79600715
(5S)-5-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]imidazolidine-2,4-dione
CID 95137573
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide
CID 70709762
N-[(4-aminophenyl)methyl]-N-cyclopropyl-1,1-dioxothiolan-3-amine
CID 54915018
4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82568852
2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 115081294

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline?
The IUPAC name of 4-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline (CID 82569447) is 4-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline?
The canonical SMILES for 4-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline is Nc1ccc(Cc2nc(CC3CCS(=O)(=O)C3)n[nH]2)cc1.
What is the InChIKey of 4-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline?
The InChIKey is BVNWAPRLTBNONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c15-12-3-1-10(2-4-12)7-13-16-14(18-17-13)8-11-5-6-21(19,20)9-11/h1-4,11H,5-9,15H2,(H,16,17,18).
What are the key properties of 4-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline?
4-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline has a molecular weight of 306.39 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline is sourced from PubChem (CID 82569447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).