N,N-dimethyl-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline

C16H22N4OS — CID 3228105

IUPACN,N-dimethyl-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline
SMILESCN(C)c1ccc(-c2nnc(SCC3CCCO3)n2C)cc1
InChIInChI=1S/C16H22N4OS/c1-19(2)13-8-6-12(7-9-13)15-17-18-16(20(15)3)22-11-14-5-4-10-21-14/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyRYKAUNFVWLPCHA-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.82
Rot. Bonds5

About N,N-dimethyl-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline

N,N-dimethyl-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 3228105) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline
PubChem CID3228105
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC NameN,N-dimethyl-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline
SMILESCN(C)c1ccc(-c2nnc(SCC3CCCO3)n2C)cc1
InChIInChI=1S/C16H22N4OS/c1-19(2)13-8-6-12(7-9-13)15-17-18-16(20(15)3)22-11-14-5-4-10-21-14/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyRYKAUNFVWLPCHA-UHFFFAOYSA-N
XLogP2.82
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3168429
4-Methyl-3-(3-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228130
2-[[5-(4-Aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 893042
N-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide
CID 1835956
4-Methyl-3-(4-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228135
2-[5-Methyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-p-tolyl-propionamide
CID 3168434
4-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]aniline
CID 839696
N-{4-[5-(butylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]phenyl}acetamide
CID 661354
N-{4-[4-methyl-5-({2-oxo-2-[(tetrahydrofuran-2-ylmethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]phenyl}propanamide
CID 661512
2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 839706
2-{[5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1027264
3-Methyl-4-phenyl-5-(tetrahydro-furan-2-ylmethylsulfanyl)-4H-[1,2,4]triazole
CID 650900

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline (CID 3228105) is N,N-dimethyl-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline is CN(C)c1ccc(-c2nnc(SCC3CCCO3)n2C)cc1.
What is the InChIKey of N,N-dimethyl-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is RYKAUNFVWLPCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-19(2)13-8-6-12(7-9-13)15-17-18-16(20(15)3)22-11-14-5-4-10-21-14/h6-9,14H,4-5,10-11H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline?
N,N-dimethyl-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 318.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 3228105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).