3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine

C17H24N8OS — CID 31668594

IUPAC3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCCCCn1nnnc1CSc1nnc(COc2c(C)cccc2C)n1N
InChIInChI=1S/C17H24N8OS/c1-4-5-9-24-15(20-22-23-24)11-27-17-21-19-14(25(17)18)10-26-16-12(2)7-6-8-13(16)3/h6-8H,4-5,9-11,18H2,1-3H3
InChIKeyRFSJFPCFPKEFSB-UHFFFAOYSA-N
MW388.50 g/mol
LogP2.27
Rot. Bonds9

About 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine

3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine (PubChem CID 31668594) has the molecular formula C17H24N8OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
PubChem CID31668594
Molecular FormulaC17H24N8OS
Molecular Weight388.50 g/mol
Exact Mass388.18
IUPAC Name3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCCCCn1nnnc1CSc1nnc(COc2c(C)cccc2C)n1N
InChIInChI=1S/C17H24N8OS/c1-4-5-9-24-15(20-22-23-24)11-27-17-21-19-14(25(17)18)10-26-16-12(2)7-6-8-13(16)3/h6-8H,4-5,9-11,18H2,1-3H3
InChIKeyRFSJFPCFPKEFSB-UHFFFAOYSA-N
XLogP2.27
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine with MolForge

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Related Compounds

3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24604209
1-butyl-5-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]tetrazole
CID 134010897
1-butyl-5-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]tetrazole
CID 134042088
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 31668213
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24501504
3-[(2,6-dimethylphenoxy)methyl]-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 24522326
1-butyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
CID 47009469
(1-propyltetrazol-5-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 55400541
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-fluorophenyl)acetamide
CID 24501497
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 24501483
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 8614775
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 8614721

Frequently Asked Questions

What is the IUPAC name of 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine (CID 31668594) is 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine is CCCCn1nnnc1CSc1nnc(COc2c(C)cccc2C)n1N.
What is the InChIKey of 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
The InChIKey is RFSJFPCFPKEFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8OS/c1-4-5-9-24-15(20-22-23-24)11-27-17-21-19-14(25(17)18)10-26-16-12(2)7-6-8-13(16)3/h6-8H,4-5,9-11,18H2,1-3H3.
What are the key properties of 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine has a molecular weight of 388.50 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 31668594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).