3-[3-[4-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylanilino]-2,4,6-trimethylphenyl]-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazole

C29H30Cl2N6O2S — CID 18336419

IUPAC3-[3-[4-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylanilino]-2,4,6-trimethylphenyl]-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCc1cc(NS(=O)Oc2cc(Cl)ccc2Cl)ccc1Nc1c(C)cc(C)c(-c2nnc3cc(C(C)C)[nH]n23)c1C
InChIInChI=1S/C29H30Cl2N6O2S/c1-15(2)24-14-26-33-34-29(37(26)35-24)27-17(4)11-18(5)28(19(27)6)32-23-10-8-21(12-16(23)3)36-40(38)39-25-13-20(30)7-9-22(25)31/h7-15,32,35-36H,1-6H3
InChIKeyGBNXDLMTDCUVBQ-UHFFFAOYSA-N
MW597.57 g/mol
LogP8.20
Rot. Bonds8

About 3-[3-[4-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylanilino]-2,4,6-trimethylphenyl]-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazole

3-[3-[4-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylanilino]-2,4,6-trimethylphenyl]-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 18336419) has the molecular formula C29H30Cl2N6O2S and a molecular weight of 597.57 g/mol. Its IUPAC name is 3-[3-[4-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylanilino]-2,4,6-trimethylphenyl]-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-[3-[4-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylanilino]-2,4,6-trimethylphenyl]-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID18336419
Molecular FormulaC29H30Cl2N6O2S
Molecular Weight597.57 g/mol
Exact Mass596.15
IUPAC Name3-[3-[4-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylanilino]-2,4,6-trimethylphenyl]-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCc1cc(NS(=O)Oc2cc(Cl)ccc2Cl)ccc1Nc1c(C)cc(C)c(-c2nnc3cc(C(C)C)[nH]n23)c1C
InChIInChI=1S/C29H30Cl2N6O2S/c1-15(2)24-14-26-33-34-29(37(26)35-24)27-17(4)11-18(5)28(19(27)6)32-23-10-8-21(12-16(23)3)36-40(38)39-25-13-20(30)7-9-22(25)31/h7-15,32,35-36H,1-6H3
InChIKeyGBNXDLMTDCUVBQ-UHFFFAOYSA-N
XLogP8.20
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.57
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylanilino]-2,4,6-trimethylphenyl]-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylanilino]-2,4,6-trimethylphenyl]-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of 3-[3-[4-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylanilino]-2,4,6-trimethylphenyl]-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazole (CID 18336419) is 3-[3-[4-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylanilino]-2,4,6-trimethylphenyl]-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for 3-[3-[4-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylanilino]-2,4,6-trimethylphenyl]-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for 3-[3-[4-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylanilino]-2,4,6-trimethylphenyl]-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazole is Cc1cc(NS(=O)Oc2cc(Cl)ccc2Cl)ccc1Nc1c(C)cc(C)c(-c2nnc3cc(C(C)C)[nH]n23)c1C.
What is the InChIKey of 3-[3-[4-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylanilino]-2,4,6-trimethylphenyl]-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is GBNXDLMTDCUVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N6O2S/c1-15(2)24-14-26-33-34-29(37(26)35-24)27-17(4)11-18(5)28(19(27)6)32-23-10-8-21(12-16(23)3)36-40(38)39-25-13-20(30)7-9-22(25)31/h7-15,32,35-36H,1-6H3.
What are the key properties of 3-[3-[4-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylanilino]-2,4,6-trimethylphenyl]-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazole?
3-[3-[4-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylanilino]-2,4,6-trimethylphenyl]-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 597.57 g/mol, XLogP of 8.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylanilino]-2,4,6-trimethylphenyl]-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 18336419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).