2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

C19H22N4OS — CID 9318454

IUPAC2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1cnn(CN(C)Cc2ccc3cc(OC)ccc3c2)c1=S
InChIInChI=1S/C19H22N4OS/c1-4-9-22-13-20-23(19(22)25)14-21(2)12-15-5-6-17-11-18(24-3)8-7-16(17)10-15/h4-8,10-11,13H,1,9,12,14H2,2-3H3
InChIKeyANTBWESJBAUSKQ-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.85
Rot. Bonds7

About 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (PubChem CID 9318454) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
PubChem CID9318454
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1cnn(CN(C)Cc2ccc3cc(OC)ccc3c2)c1=S
InChIInChI=1S/C19H22N4OS/c1-4-9-22-13-20-23(19(22)25)14-21(2)12-15-5-6-17-11-18(24-3)8-7-16(17)10-15/h4-8,10-11,13H,1,9,12,14H2,2-3H3
InChIKeyANTBWESJBAUSKQ-UHFFFAOYSA-N
XLogP3.85
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione with MolForge

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Related Compounds

2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione
CID 9318554
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
CID 9318489
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
CID 9318500
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9318315
4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 27389847
5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione
CID 16567414
ethane;1-(6-methoxynaphthalen-2-yl)-N,N-dimethylmethanamine
CID 142950158
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 46628721
2-methoxy-6-prop-2-enylnaphthalene
CID 55253268
1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-prop-2-enylthiourea
CID 9284034
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 9171964
2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione
CID 46697351

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (CID 9318454) is 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is C=CCn1cnn(CN(C)Cc2ccc3cc(OC)ccc3c2)c1=S.
What is the InChIKey of 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The InChIKey is ANTBWESJBAUSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-4-9-22-13-20-23(19(22)25)14-21(2)12-15-5-6-17-11-18(24-3)8-7-16(17)10-15/h4-8,10-11,13H,1,9,12,14H2,2-3H3.
What are the key properties of 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione has a molecular weight of 354.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9318454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).