4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione

C16H16N4OS — CID 2214999

IUPAC4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1ccc2ccccc2c1CNn1cn[nH]c1=S
InChIInChI=1S/C16H16N4OS/c1-2-9-21-15-8-7-12-5-3-4-6-13(12)14(15)10-18-20-11-17-19-16(20)22/h2-8,11,18H,1,9-10H2,(H,19,22)
InChIKeyAAWOANXTFBEDHG-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.40
Rot. Bonds6

About 4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione

4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 2214999) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID2214999
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1ccc2ccccc2c1CNn1cn[nH]c1=S
InChIInChI=1S/C16H16N4OS/c1-2-9-21-15-8-7-12-5-3-4-6-13(12)14(15)10-18-20-11-17-19-16(20)22/h2-8,11,18H,1,9-10H2,(H,19,22)
InChIKeyAAWOANXTFBEDHG-UHFFFAOYSA-N
XLogP3.40
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-({[2-(allyloxy)-1-naphthyl]methyl}amino)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 2215497
3-naphthalen-1-yl-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 162675584
4-{[2-(benzyloxy)-3-methoxybenzyl]amino}-4H-1,2,4-triazole-3-thiol
CID 891913
5-(3-Ethoxy-PH)-4-(((2-meo-1-naphthyl)methylene)amino)-4H-1,2,4-triazole-3-thiol
CID 6878949
4-(((2-Meo-1-naphthyl)methylene)amino)-5-(3-methyl-PH)-4H-1,2,4-triazole-3-thiol
CID 6878951
4-(((2-Meo-1-naphthyl)methylene)amino)-5-(2-meo-PH)-4H-1,2,4-triazole-3-thiol
CID 9633057
1-(((3-(3-Ethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-2-naphthol
CID 135651129
2-Methoxy-1-naphthaldehyde (3-(4-ethoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-YL)hydrazone
CID 5920198
5-(3-Ethoxyphenyl)-4-((1-naphthylmethylene)amino)-4H-1,2,4-triazole-3-thiol
CID 24208897
4-({2-[(4-fluorobenzyl)oxy]benzyl}amino)-4H-1,2,4-triazole-3-thiol
CID 892028
1-methyl-3-[(Z)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]thiourea
CID 5884349
(z)-N-methyl-2-((2-phenethoxynaphthalen-1-yl)methylene)hydrazinecarbothioamide
CID 155569972

Frequently Asked Questions

What is the IUPAC name of 4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione (CID 2214999) is 4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione is C=CCOc1ccc2ccccc2c1CNn1cn[nH]c1=S.
What is the InChIKey of 4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is AAWOANXTFBEDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-2-9-21-15-8-7-12-5-3-4-6-13(12)14(15)10-18-20-11-17-19-16(20)22/h2-8,11,18H,1,9-10H2,(H,19,22).
What are the key properties of 4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione?
4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 312.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-prop-2-enoxynaphthalen-1-yl)methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2214999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).