3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol

C18H22N4O2 — CID 168595623

IUPAC3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol
SMILESCCc1ccc(-n2nc3cc(C)c(NCC(O)CO)cc3n2)cc1
InChIInChI=1S/C18H22N4O2/c1-3-13-4-6-14(7-5-13)22-20-17-8-12(2)16(9-18(17)21-22)19-10-15(24)11-23/h4-9,15,19,23-24H,3,10-11H2,1-2H3
InChIKeyYDCSBEIFFIZWBU-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.06
Rot. Bonds6

About 3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol

3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol (PubChem CID 168595623) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol
PubChem CID168595623
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol
SMILESCCc1ccc(-n2nc3cc(C)c(NCC(O)CO)cc3n2)cc1
InChIInChI=1S/C18H22N4O2/c1-3-13-4-6-14(7-5-13)22-20-17-8-12(2)16(9-18(17)21-22)19-10-15(24)11-23/h4-9,15,19,23-24H,3,10-11H2,1-2H3
InChIKeyYDCSBEIFFIZWBU-UHFFFAOYSA-N
XLogP2.06
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol
CID 168596736
1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol
CID 168639242
3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol
CID 168595625
2-(4-ethylphenyl)-6-methylbenzotriazol-5-amine
CID 783935
4-ethyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17018365
3-[[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol
CID 168596958
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 22779110
3-ethoxy-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17027188
(E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17220501
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17115229
3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17104671
2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17115214

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol (CID 168595623) is 3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol is CCc1ccc(-n2nc3cc(C)c(NCC(O)CO)cc3n2)cc1.
What is the InChIKey of 3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol?
The InChIKey is YDCSBEIFFIZWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-3-13-4-6-14(7-5-13)22-20-17-8-12(2)16(9-18(17)21-22)19-10-15(24)11-23/h4-9,15,19,23-24H,3,10-11H2,1-2H3.
What are the key properties of 3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol?
3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol has a molecular weight of 326.40 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol is sourced from PubChem (CID 168595623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).