4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropyl)anilino]-1,2,4-benzotriazin-7-yl]phenol

C27H28ClN5O — CID 23661616

IUPAC4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropyl)anilino]-1,2,4-benzotriazin-7-yl]phenol
SMILESCc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(CCCN4CCCC4)cc3)nc12
InChIInChI=1S/C27H28ClN5O/c1-18-15-20(23-17-22(34)10-11-24(23)28)16-25-26(18)30-27(32-31-25)29-21-8-6-19(7-9-21)5-4-14-33-12-2-3-13-33/h6-11,15-17,34H,2-5,12-14H2,1H3,(H,29,30,32)
InChIKeyOLGSVSPNJXGSAD-UHFFFAOYSA-N
MW474.01 g/mol
LogP6.13
Rot. Bonds7

About 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropyl)anilino]-1,2,4-benzotriazin-7-yl]phenol

4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropyl)anilino]-1,2,4-benzotriazin-7-yl]phenol (PubChem CID 23661616) has the molecular formula C27H28ClN5O and a molecular weight of 474.01 g/mol. Its IUPAC name is 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropyl)anilino]-1,2,4-benzotriazin-7-yl]phenol.

Molecular Properties

Compound Name4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropyl)anilino]-1,2,4-benzotriazin-7-yl]phenol
PubChem CID23661616
Molecular FormulaC27H28ClN5O
Molecular Weight474.01 g/mol
Exact Mass473.20
IUPAC Name4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropyl)anilino]-1,2,4-benzotriazin-7-yl]phenol
SMILESCc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(CCCN4CCCC4)cc3)nc12
InChIInChI=1S/C27H28ClN5O/c1-18-15-20(23-17-22(34)10-11-24(23)28)16-25-26(18)30-27(32-31-25)29-21-8-6-19(7-9-21)5-4-14-33-12-2-3-13-33/h6-11,15-17,34H,2-5,12-14H2,1H3,(H,29,30,32)
InChIKeyOLGSVSPNJXGSAD-UHFFFAOYSA-N
XLogP6.13
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.01
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropyl)anilino]-1,2,4-benzotriazin-7-yl]phenol?
The IUPAC name of 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropyl)anilino]-1,2,4-benzotriazin-7-yl]phenol (CID 23661616) is 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropyl)anilino]-1,2,4-benzotriazin-7-yl]phenol.
What is the SMILES notation for 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropyl)anilino]-1,2,4-benzotriazin-7-yl]phenol?
The canonical SMILES for 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropyl)anilino]-1,2,4-benzotriazin-7-yl]phenol is Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(CCCN4CCCC4)cc3)nc12.
What is the InChIKey of 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropyl)anilino]-1,2,4-benzotriazin-7-yl]phenol?
The InChIKey is OLGSVSPNJXGSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O/c1-18-15-20(23-17-22(34)10-11-24(23)28)16-25-26(18)30-27(32-31-25)29-21-8-6-19(7-9-21)5-4-14-33-12-2-3-13-33/h6-11,15-17,34H,2-5,12-14H2,1H3,(H,29,30,32).
What are the key properties of 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropyl)anilino]-1,2,4-benzotriazin-7-yl]phenol?
4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropyl)anilino]-1,2,4-benzotriazin-7-yl]phenol has a molecular weight of 474.01 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropyl)anilino]-1,2,4-benzotriazin-7-yl]phenol is sourced from PubChem (CID 23661616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).