3-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]propane-1,2-diol

C12H16N4O2 — CID 168595828

IUPAC3-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]propane-1,2-diol
SMILESCc1ncn(-c2ccc(NCC(O)CO)cc2)n1
InChIInChI=1S/C12H16N4O2/c1-9-14-8-16(15-9)11-4-2-10(3-5-11)13-6-12(18)7-17/h2-5,8,12-13,17-18H,6-7H2,1H3
InChIKeyWHIYXJDAWSLADO-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.34
Rot. Bonds5

About 3-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]propane-1,2-diol

3-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]propane-1,2-diol (PubChem CID 168595828) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]propane-1,2-diol
PubChem CID168595828
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]propane-1,2-diol
SMILESCc1ncn(-c2ccc(NCC(O)CO)cc2)n1
InChIInChI=1S/C12H16N4O2/c1-9-14-8-16(15-9)11-4-2-10(3-5-11)13-6-12(18)7-17/h2-5,8,12-13,17-18H,6-7H2,1H3
InChIKeyWHIYXJDAWSLADO-UHFFFAOYSA-N
XLogP0.34
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chloroanilino)propane-1,2-diol
CID 76891534
3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol
CID 168595338
3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516
3-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]anilino]propane-1,2-diol
CID 168593288
1-chloro-3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]propan-2-ol
CID 168639799
3-(4-nonoxyanilino)propane-1,2-diol
CID 168593717
3-[[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol
CID 168596958
ethane;1-(4-ethylphenyl)-3-methyl-1,2,4-triazole
CID 142333133
[4-(2,3-dihydroxypropylamino)phenyl]boronic acid
CID 168597172
ethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate
CID 168596552
2-[[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340029
1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrrolidin-2-one
CID 168593452

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]propane-1,2-diol?
The IUPAC name of 3-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]propane-1,2-diol (CID 168595828) is 3-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]propane-1,2-diol is Cc1ncn(-c2ccc(NCC(O)CO)cc2)n1.
What is the InChIKey of 3-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]propane-1,2-diol?
The InChIKey is WHIYXJDAWSLADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-9-14-8-16(15-9)11-4-2-10(3-5-11)13-6-12(18)7-17/h2-5,8,12-13,17-18H,6-7H2,1H3.
What are the key properties of 3-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]propane-1,2-diol?
3-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]propane-1,2-diol has a molecular weight of 248.29 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]propane-1,2-diol is sourced from PubChem (CID 168595828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).