4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid

C24H27ClF3N5O3 — CID 68981976

IUPAC4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2cc(O)ccc2Cl)cc2nnc(NCCCCN3CCCC3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26ClN5O.C2HF3O2/c1-15-12-16(18-14-17(29)6-7-19(18)23)13-20-21(15)25-22(27-26-20)24-8-2-3-9-28-10-4-5-11-28;3-2(4,5)1(6)7/h6-7,12-14,29H,2-5,8-11H2,1H3,(H,24,25,27);(H,6,7)
InChIKeyDHTIBQDMTHDGKO-UHFFFAOYSA-N
MW525.96 g/mol
LogP5.28
Rot. Bonds7

About 4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid

4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid (PubChem CID 68981976) has the molecular formula C24H27ClF3N5O3 and a molecular weight of 525.96 g/mol. Its IUPAC name is 4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid
PubChem CID68981976
Molecular FormulaC24H27ClF3N5O3
Molecular Weight525.96 g/mol
Exact Mass525.18
IUPAC Name4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2cc(O)ccc2Cl)cc2nnc(NCCCCN3CCCC3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26ClN5O.C2HF3O2/c1-15-12-16(18-14-17(29)6-7-19(18)23)13-20-21(15)25-22(27-26-20)24-8-2-3-9-28-10-4-5-11-28;3-2(4,5)1(6)7/h6-7,12-14,29H,2-5,8-11H2,1H3,(H,24,25,27);(H,6,7)
InChIKeyDHTIBQDMTHDGKO-UHFFFAOYSA-N
XLogP5.28
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.96
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid (CID 68981976) is 4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid is Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(NCCCCN3CCCC3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid?
The InChIKey is DHTIBQDMTHDGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O.C2HF3O2/c1-15-12-16(18-14-17(29)6-7-19(18)23)13-20-21(15)25-22(27-26-20)24-8-2-3-9-28-10-4-5-11-28;3-2(4,5)1(6)7/h6-7,12-14,29H,2-5,8-11H2,1H3,(H,24,25,27);(H,6,7).
What are the key properties of 4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid?
4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid has a molecular weight of 525.96 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68981976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).