5-[4-(3-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline

C21H21ClN6O2S — CID 46064697

IUPAC5-[4-(3-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline
SMILESCc1nnc2c3ccccc3nc(N3CCN(S(=O)(=O)c4cccc(Cl)c4)C(C)C3)n12
InChIInChI=1S/C21H21ClN6O2S/c1-14-13-26(10-11-27(14)31(29,30)17-7-5-6-16(22)12-17)21-23-19-9-4-3-8-18(19)20-25-24-15(2)28(20)21/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyDDLNFCCBJWDQFJ-UHFFFAOYSA-N
MW456.96 g/mol
LogP3.14
Rot. Bonds3

About 5-[4-(3-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline

5-[4-(3-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 46064697) has the molecular formula C21H21ClN6O2S and a molecular weight of 456.96 g/mol. Its IUPAC name is 5-[4-(3-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

Compound Name5-[4-(3-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline
PubChem CID46064697
Molecular FormulaC21H21ClN6O2S
Molecular Weight456.96 g/mol
Exact Mass456.11
IUPAC Name5-[4-(3-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline
SMILESCc1nnc2c3ccccc3nc(N3CCN(S(=O)(=O)c4cccc(Cl)c4)C(C)C3)n12
InChIInChI=1S/C21H21ClN6O2S/c1-14-13-26(10-11-27(14)31(29,30)17-7-5-6-16(22)12-17)21-23-19-9-4-3-8-18(19)20-25-24-15(2)28(20)21/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyDDLNFCCBJWDQFJ-UHFFFAOYSA-N
XLogP3.14
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline?
The IUPAC name of 5-[4-(3-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline (CID 46064697) is 5-[4-(3-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline.
What is the SMILES notation for 5-[4-(3-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline?
The canonical SMILES for 5-[4-(3-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline is Cc1nnc2c3ccccc3nc(N3CCN(S(=O)(=O)c4cccc(Cl)c4)C(C)C3)n12.
What is the InChIKey of 5-[4-(3-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline?
The InChIKey is DDLNFCCBJWDQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2S/c1-14-13-26(10-11-27(14)31(29,30)17-7-5-6-16(22)12-17)21-23-19-9-4-3-8-18(19)20-25-24-15(2)28(20)21/h3-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of 5-[4-(3-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline?
5-[4-(3-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 456.96 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 46064697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).