4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-1,2,4-triazol-5-yl]phenyl]benzene-1,3-diol

C24H23N5O2 — CID 137243567

IUPAC4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-1,2,4-triazol-5-yl]phenyl]benzene-1,3-diol
SMILESOc1ccc(-c2ccc(-c3nc(Nc4cccc(CNC5CC5)c4)n[nH]3)cc2)c(O)c1
InChIInChI=1S/C24H23N5O2/c30-20-10-11-21(22(31)13-20)16-4-6-17(7-5-16)23-27-24(29-28-23)26-19-3-1-2-15(12-19)14-25-18-8-9-18/h1-7,10-13,18,25,30-31H,8-9,14H2,(H2,26,27,28,29)
InChIKeyYTRLZSQRNWGCJV-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.55
Rot. Bonds7

About 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-1,2,4-triazol-5-yl]phenyl]benzene-1,3-diol

4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-1,2,4-triazol-5-yl]phenyl]benzene-1,3-diol (PubChem CID 137243567) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-1,2,4-triazol-5-yl]phenyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-1,2,4-triazol-5-yl]phenyl]benzene-1,3-diol
PubChem CID137243567
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-1,2,4-triazol-5-yl]phenyl]benzene-1,3-diol
SMILESOc1ccc(-c2ccc(-c3nc(Nc4cccc(CNC5CC5)c4)n[nH]3)cc2)c(O)c1
InChIInChI=1S/C24H23N5O2/c30-20-10-11-21(22(31)13-20)16-4-6-17(7-5-16)23-27-24(29-28-23)26-19-3-1-2-15(12-19)14-25-18-8-9-18/h1-7,10-13,18,25,30-31H,8-9,14H2,(H2,26,27,28,29)
InChIKeyYTRLZSQRNWGCJV-UHFFFAOYSA-N
XLogP4.55
TPSA106.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-1,2,4-triazol-5-yl]phenyl]benzene-1,3-diol?
The IUPAC name of 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-1,2,4-triazol-5-yl]phenyl]benzene-1,3-diol (CID 137243567) is 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-1,2,4-triazol-5-yl]phenyl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-1,2,4-triazol-5-yl]phenyl]benzene-1,3-diol?
The canonical SMILES for 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-1,2,4-triazol-5-yl]phenyl]benzene-1,3-diol is Oc1ccc(-c2ccc(-c3nc(Nc4cccc(CNC5CC5)c4)n[nH]3)cc2)c(O)c1.
What is the InChIKey of 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-1,2,4-triazol-5-yl]phenyl]benzene-1,3-diol?
The InChIKey is YTRLZSQRNWGCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c30-20-10-11-21(22(31)13-20)16-4-6-17(7-5-16)23-27-24(29-28-23)26-19-3-1-2-15(12-19)14-25-18-8-9-18/h1-7,10-13,18,25,30-31H,8-9,14H2,(H2,26,27,28,29).
What are the key properties of 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-1,2,4-triazol-5-yl]phenyl]benzene-1,3-diol?
4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-1,2,4-triazol-5-yl]phenyl]benzene-1,3-diol has a molecular weight of 413.48 g/mol, XLogP of 4.55, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-1,2,4-triazol-5-yl]phenyl]benzene-1,3-diol is sourced from PubChem (CID 137243567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).