3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine

C15H19ClN4OS — CID 24578042

IUPAC3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESC=C(Cl)CSc1nnc(COc2ccc(C(C)C)cc2)n1N
InChIInChI=1S/C15H19ClN4OS/c1-10(2)12-4-6-13(7-5-12)21-8-14-18-19-15(20(14)17)22-9-11(3)16/h4-7,10H,3,8-9,17H2,1-2H3
InChIKeyFACQYDSXFSRFNN-UHFFFAOYSA-N
MW338.86 g/mol
LogP3.54
Rot. Bonds7

About 3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine

3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine (PubChem CID 24578042) has the molecular formula C15H19ClN4OS and a molecular weight of 338.86 g/mol. Its IUPAC name is 3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
PubChem CID24578042
Molecular FormulaC15H19ClN4OS
Molecular Weight338.86 g/mol
Exact Mass338.10
IUPAC Name3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESC=C(Cl)CSc1nnc(COc2ccc(C(C)C)cc2)n1N
InChIInChI=1S/C15H19ClN4OS/c1-10(2)12-4-6-13(7-5-12)21-8-14-18-19-15(20(14)17)22-9-11(3)16/h4-7,10H,3,8-9,17H2,1-2H3
InChIKeyFACQYDSXFSRFNN-UHFFFAOYSA-N
XLogP3.54
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7647119
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 27564014
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7646952
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 55385511
3-[(4-methylphenyl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 8783161
3-cyclopentylsulfanyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 60617412
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenacylacetamide
CID 51134659
3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 33068643
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24562206
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 55385493
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7646992
(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 9064495

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine (CID 24578042) is 3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine is C=C(Cl)CSc1nnc(COc2ccc(C(C)C)cc2)n1N.
What is the InChIKey of 3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The InChIKey is FACQYDSXFSRFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4OS/c1-10(2)12-4-6-13(7-5-12)21-8-14-18-19-15(20(14)17)22-9-11(3)16/h4-7,10H,3,8-9,17H2,1-2H3.
What are the key properties of 3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine has a molecular weight of 338.86 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 24578042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).