4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine

C20H26N6S — CID 21345717

IUPAC4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCCN1CCN(c2ccc3ccccc3c2)CC1
InChIInChI=1S/C20H26N6S/c1-24-19(21)22-23-20(24)27-14-4-9-25-10-12-26(13-11-25)18-8-7-16-5-2-3-6-17(16)15-18/h2-3,5-8,15H,4,9-14H2,1H3,(H2,21,22)
InChIKeySUQZNSNMPSGYGR-UHFFFAOYSA-N
MW382.54 g/mol
LogP2.85
Rot. Bonds6

About 4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine

4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 21345717) has the molecular formula C20H26N6S and a molecular weight of 382.54 g/mol. Its IUPAC name is 4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID21345717
Molecular FormulaC20H26N6S
Molecular Weight382.54 g/mol
Exact Mass382.19
IUPAC Name4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCCN1CCN(c2ccc3ccccc3c2)CC1
InChIInChI=1S/C20H26N6S/c1-24-19(21)22-23-20(24)27-14-4-9-25-10-12-26(13-11-25)18-8-7-16-5-2-3-6-17(16)15-18/h2-3,5-8,15H,4,9-14H2,1H3,(H2,21,22)
InChIKeySUQZNSNMPSGYGR-UHFFFAOYSA-N
XLogP2.85
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-naphthalen-2-ylpiperazin-1-yl)propanenitrile
CID 3044601
4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 14126759
4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine
CID 60733066
1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-(3-methylphenyl)piperazine
CID 10247707
4-methyl-2-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-1H-pyrimidin-6-one
CID 135985971
4-methyl-5-(3-methylsulfanylpropylsulfanyl)-1,2,4-triazol-3-amine
CID 115650969
5-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine;dihydrochloride
CID 139887265
8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decane
CID 142573443
5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 113384435
1-anthracen-2-ylaziridine
CID 140967358
[3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate
CID 87735148
2,4-ditert-butyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride
CID 11670223

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine (CID 21345717) is 4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCCCN1CCN(c2ccc3ccccc3c2)CC1.
What is the InChIKey of 4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is SUQZNSNMPSGYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6S/c1-24-19(21)22-23-20(24)27-14-4-9-25-10-12-26(13-11-25)18-8-7-16-5-2-3-6-17(16)15-18/h2-3,5-8,15H,4,9-14H2,1H3,(H2,21,22).
What are the key properties of 4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine?
4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 382.54 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 21345717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).