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

C21H28N4OS — CID 9318554

IUPAC2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione
SMILESCCCCCn1cnn(CN(C)Cc2ccc3cc(OC)ccc3c2)c1=S
InChIInChI=1S/C21H28N4OS/c1-4-5-6-11-24-15-22-25(21(24)27)16-23(2)14-17-7-8-19-13-20(26-3)10-9-18(19)12-17/h7-10,12-13,15H,4-6,11,14,16H2,1-3H3
InChIKeyNRPNZFYNVXWKPC-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.86
Rot. Bonds9

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

2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione (PubChem CID 9318554) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione
PubChem CID9318554
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione
SMILESCCCCCn1cnn(CN(C)Cc2ccc3cc(OC)ccc3c2)c1=S
InChIInChI=1S/C21H28N4OS/c1-4-5-6-11-24-15-22-25(21(24)27)16-23(2)14-17-7-8-19-13-20(26-3)10-9-18(19)12-17/h7-10,12-13,15H,4-6,11,14,16H2,1-3H3
InChIKeyNRPNZFYNVXWKPC-UHFFFAOYSA-N
XLogP4.86
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 9318454
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
CID 9318500
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
CID 9318489
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
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9318315
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
ethane;1-(6-methoxynaphthalen-2-yl)-N,N-dimethylmethanamine
CID 142950158
2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione
CID 46697351
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27369295
2-[(6-methoxynaphthalen-2-yl)methyl-propylamino]acetic acid
CID 65064840
3-[[4-butyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]propanenitrile
CID 2496618

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione (CID 9318554) is 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione is CCCCCn1cnn(CN(C)Cc2ccc3cc(OC)ccc3c2)c1=S.
What is the InChIKey of 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione?
The InChIKey is NRPNZFYNVXWKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-4-5-6-11-24-15-22-25(21(24)27)16-23(2)14-17-7-8-19-13-20(26-3)10-9-18(19)12-17/h7-10,12-13,15H,4-6,11,14,16H2,1-3H3.
What are the key properties of 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione?
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione has a molecular weight of 384.55 g/mol, XLogP of 4.86, 9 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-pentyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9318554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).