3-[(4-methylphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazol-4-amine

C11H14N4OS — CID 849495

IUPAC3-[(4-methylphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazol-4-amine
SMILESCSc1nnc(COc2ccc(C)cc2)n1N
InChIInChI=1S/C11H14N4OS/c1-8-3-5-9(6-4-8)16-7-10-13-14-11(17-2)15(10)12/h3-6H,7,12H2,1-2H3
InChIKeyCCVZRWTUXSCQSC-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.60
Rot. Bonds4

About 3-[(4-methylphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazol-4-amine

3-[(4-methylphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazol-4-amine (PubChem CID 849495) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 3-[(4-methylphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-methylphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazol-4-amine
PubChem CID849495
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name3-[(4-methylphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazol-4-amine
SMILESCSc1nnc(COc2ccc(C)cc2)n1N
InChIInChI=1S/C11H14N4OS/c1-8-3-5-9(6-4-8)16-7-10-13-14-11(17-2)15(10)12/h3-6H,7,12H2,1-2H3
InChIKeyCCVZRWTUXSCQSC-UHFFFAOYSA-N
XLogP1.60
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-3-[(4-propoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 1946665
3-Butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2901492
5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 741332
3-(4-Methoxy-benzylsulfanyl)-5-methyl-[1,2,4]triazol-4-ylamine
CID 646207
(4-Amino-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 656164
3-[(4-ethoxybenzyl)sulfanyl]-5-propyl-4H-1,2,4-triazol-4-amine
CID 660077
3-[(4-butoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 1889597
5-methyl-3-[(4-pentoxyphenyl)methylthio]-1H-1,2,4-triazole
CID 1950636
3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 364166
5-ethyl-3-[[4-(2-methylpropoxy)phenyl]methylthio]-1H-1,2,4-triazole
CID 799707
3-[(4-ethoxybenzyl)sulfanyl]-5-propyl-4H-1,2,4-triazole
CID 880293
3-[(difluoromethyl)sulfanyl]-5-(phenoxymethyl)-4H-1,2,4-triazol-4-amine
CID 972539

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-methylphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazol-4-amine (CID 849495) is 3-[(4-methylphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-methylphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-methylphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazol-4-amine is CSc1nnc(COc2ccc(C)cc2)n1N.
What is the InChIKey of 3-[(4-methylphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazol-4-amine?
The InChIKey is CCVZRWTUXSCQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-8-3-5-9(6-4-8)16-7-10-13-14-11(17-2)15(10)12/h3-6H,7,12H2,1-2H3.
What are the key properties of 3-[(4-methylphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazol-4-amine?
3-[(4-methylphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazol-4-amine has a molecular weight of 250.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 849495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).