N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylbenzotriazol-5-amine

C17H20N4O2S — CID 126822018

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylbenzotriazol-5-amine
SMILESCOc1cc(CNc2ccc3c(c2)nnn3C)c(SC)cc1OC
InChIInChI=1S/C17H20N4O2S/c1-21-14-6-5-12(8-13(14)19-20-21)18-10-11-7-15(22-2)16(23-3)9-17(11)24-4/h5-9,18H,10H2,1-4H3
InChIKeyOMYWAOOHWXPLLS-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.32
Rot. Bonds6

About N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylbenzotriazol-5-amine

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylbenzotriazol-5-amine (PubChem CID 126822018) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylbenzotriazol-5-amine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylbenzotriazol-5-amine
PubChem CID126822018
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylbenzotriazol-5-amine
SMILESCOc1cc(CNc2ccc3c(c2)nnn3C)c(SC)cc1OC
InChIInChI=1S/C17H20N4O2S/c1-21-14-6-5-12(8-13(14)19-20-21)18-10-11-7-15(22-2)16(23-3)9-17(11)24-4/h5-9,18H,10H2,1-4H3
InChIKeyOMYWAOOHWXPLLS-UHFFFAOYSA-N
XLogP3.32
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-6-imidazol-1-ylpyridin-3-amine
CID 166178985
1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol
CID 168637550
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methylbenzotriazol-5-amine
CID 168584143
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-iodoaniline
CID 64989532
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 82872962
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-methylpentan-2-amine
CID 115646562
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 64988977
N-[(2,3-dimethoxyphenyl)methyl]-1,2-dimethylbenzimidazol-5-amine
CID 628339
3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 19619255
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperidin-1-amine
CID 83007460
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 64988879
N-[(2-methoxyphenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine;hydrochloride
CID 6459986

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylbenzotriazol-5-amine?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylbenzotriazol-5-amine (CID 126822018) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylbenzotriazol-5-amine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylbenzotriazol-5-amine?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylbenzotriazol-5-amine is COc1cc(CNc2ccc3c(c2)nnn3C)c(SC)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylbenzotriazol-5-amine?
The InChIKey is OMYWAOOHWXPLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-21-14-6-5-12(8-13(14)19-20-21)18-10-11-7-15(22-2)16(23-3)9-17(11)24-4/h5-9,18H,10H2,1-4H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylbenzotriazol-5-amine?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylbenzotriazol-5-amine has a molecular weight of 344.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylbenzotriazol-5-amine is sourced from PubChem (CID 126822018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).