3-[4-[(4-butan-2-ylanilino)methyl]triazol-1-yl]propan-1-ol

C16H24N4O — CID 66269871

IUPAC3-[4-[(4-butan-2-ylanilino)methyl]triazol-1-yl]propan-1-ol
SMILESCCC(C)c1ccc(NCc2cn(CCCO)nn2)cc1
InChIInChI=1S/C16H24N4O/c1-3-13(2)14-5-7-15(8-6-14)17-11-16-12-20(19-18-16)9-4-10-21/h5-8,12-13,17,21H,3-4,9-11H2,1-2H3
InChIKeyMVJIPUPHSRZNLG-UHFFFAOYSA-N
MW288.40 g/mol
LogP2.79
Rot. Bonds8

About 3-[4-[(4-butan-2-ylanilino)methyl]triazol-1-yl]propan-1-ol

3-[4-[(4-butan-2-ylanilino)methyl]triazol-1-yl]propan-1-ol (PubChem CID 66269871) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is 3-[4-[(4-butan-2-ylanilino)methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(4-butan-2-ylanilino)methyl]triazol-1-yl]propan-1-ol
PubChem CID66269871
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC Name3-[4-[(4-butan-2-ylanilino)methyl]triazol-1-yl]propan-1-ol
SMILESCCC(C)c1ccc(NCc2cn(CCCO)nn2)cc1
InChIInChI=1S/C16H24N4O/c1-3-13(2)14-5-7-15(8-6-14)17-11-16-12-20(19-18-16)9-4-10-21/h5-8,12-13,17,21H,3-4,9-11H2,1-2H3
InChIKeyMVJIPUPHSRZNLG-UHFFFAOYSA-N
XLogP2.79
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(4-tert-butylanilino)methyl]triazol-1-yl]propan-1-ol
CID 66269664
3-[4-[[4-(difluoromethylsulfanyl)anilino]methyl]triazol-1-yl]propan-1-ol
CID 66268543
2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol
CID 66269866
3-[4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81367670
3-[4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81405616
3-[4-[(4-methylpentan-2-ylamino)methyl]triazol-1-yl]propan-1-ol
CID 66269304
3-[4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol
CID 66269114
3-[4-[[3-(dimethylamino)-4-methylanilino]methyl]triazol-1-yl]propan-1-ol
CID 115376820
2-[4-[(4-fluoroanilino)methyl]triazol-1-yl]ethanol
CID 66268072
2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 66268917
3-[4-[(octan-2-ylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268933
3-[4-[(3-fluoro-5-methylanilino)methyl]triazol-1-yl]propan-1-ol
CID 79055183

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-butan-2-ylanilino)methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[(4-butan-2-ylanilino)methyl]triazol-1-yl]propan-1-ol (CID 66269871) is 3-[4-[(4-butan-2-ylanilino)methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[(4-butan-2-ylanilino)methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[(4-butan-2-ylanilino)methyl]triazol-1-yl]propan-1-ol is CCC(C)c1ccc(NCc2cn(CCCO)nn2)cc1.
What is the InChIKey of 3-[4-[(4-butan-2-ylanilino)methyl]triazol-1-yl]propan-1-ol?
The InChIKey is MVJIPUPHSRZNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-3-13(2)14-5-7-15(8-6-14)17-11-16-12-20(19-18-16)9-4-10-21/h5-8,12-13,17,21H,3-4,9-11H2,1-2H3.
What are the key properties of 3-[4-[(4-butan-2-ylanilino)methyl]triazol-1-yl]propan-1-ol?
3-[4-[(4-butan-2-ylanilino)methyl]triazol-1-yl]propan-1-ol has a molecular weight of 288.40 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-butan-2-ylanilino)methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 66269871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).