methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate

C12H15N5O2 — CID 129132060

IUPACmethyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate
SMILESCOC(=O)c1c(C)cc(Nc2n[nH]c(N)n2)cc1C
InChIInChI=1S/C12H15N5O2/c1-6-4-8(14-12-15-11(13)16-17-12)5-7(2)9(6)10(18)19-3/h4-5H,1-3H3,(H4,13,14,15,16,17)
InChIKeyFFRBIDRZUIKLCL-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.53
Rot. Bonds3

About methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate

methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate (PubChem CID 129132060) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate
PubChem CID129132060
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Namemethyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate
SMILESCOC(=O)c1c(C)cc(Nc2n[nH]c(N)n2)cc1C
InChIInChI=1S/C12H15N5O2/c1-6-4-8(14-12-15-11(13)16-17-12)5-7(2)9(6)10(18)19-3/h4-5H,1-3H3,(H4,13,14,15,16,17)
InChIKeyFFRBIDRZUIKLCL-UHFFFAOYSA-N
XLogP1.53
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate with MolForge

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Related Compounds

3-N-(3,5-dimethyl-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 129015982
3-N-(4-methyl-3-nitrosophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 129131953
3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 129132072
tert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate
CID 134470650
3-N-(2,5-dimethylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 100786207
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]-5-methyl-1,3-dihydroimidazol-2-one
CID 10590248
3-N-(4-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 66490179
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide
CID 85470468
tert-butyl N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]carbamate
CID 90391700
4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorobenzonitrile
CID 72714892
3-N-(3,6-dimethyl-2-pyridinyl)-1H-1,2,4-triazole-3,5-diamine
CID 70093872
3-N-(3-methyl-5-phenylmethoxyphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 129016148

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate?
The IUPAC name of methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate (CID 129132060) is methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate.
What is the SMILES notation for methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate?
The canonical SMILES for methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate is COC(=O)c1c(C)cc(Nc2n[nH]c(N)n2)cc1C.
What is the InChIKey of methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate?
The InChIKey is FFRBIDRZUIKLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-6-4-8(14-12-15-11(13)16-17-12)5-7(2)9(6)10(18)19-3/h4-5H,1-3H3,(H4,13,14,15,16,17).
What are the key properties of methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate?
methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate has a molecular weight of 261.29 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate is sourced from PubChem (CID 129132060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).