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

C21H26N4OS — CID 16567414

IUPAC5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione
SMILESCCn1c(C2CC2)nn(CN(C)Cc2ccc3cc(OC)ccc3c2)c1=S
InChIInChI=1S/C21H26N4OS/c1-4-24-20(16-7-8-16)22-25(21(24)27)14-23(2)13-15-5-6-18-12-19(26-3)10-9-17(18)11-15/h5-6,9-12,16H,4,7-8,13-14H2,1-3H3
InChIKeyYQOLUFATIAWIAT-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.56
Rot. Bonds7

About 5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione

5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione (PubChem CID 16567414) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione
PubChem CID16567414
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione
SMILESCCn1c(C2CC2)nn(CN(C)Cc2ccc3cc(OC)ccc3c2)c1=S
InChIInChI=1S/C21H26N4OS/c1-4-24-20(16-7-8-16)22-25(21(24)27)14-23(2)13-15-5-6-18-12-19(26-3)10-9-17(18)11-15/h5-6,9-12,16H,4,7-8,13-14H2,1-3H3
InChIKeyYQOLUFATIAWIAT-UHFFFAOYSA-N
XLogP4.56
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione with MolForge

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Related Compounds

4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 27389847
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
CID 9318500
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
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]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9318315
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione
CID 9318554
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 9318454
2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole-3-thione
CID 24505374
ethane;1-(6-methoxynaphthalen-2-yl)-N,N-dimethylmethanamine
CID 142950158
4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 9239190
5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 27083338
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27369295

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione (CID 16567414) is 5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione is CCn1c(C2CC2)nn(CN(C)Cc2ccc3cc(OC)ccc3c2)c1=S.
What is the InChIKey of 5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione?
The InChIKey is YQOLUFATIAWIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-4-24-20(16-7-8-16)22-25(21(24)27)14-23(2)13-15-5-6-18-12-19(26-3)10-9-17(18)11-15/h5-6,9-12,16H,4,7-8,13-14H2,1-3H3.
What are the key properties of 5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione?
5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione has a molecular weight of 382.53 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 16567414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).