2-(4-chlorophenyl)sulfonyl-5-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine

C20H17ClN4O4S — CID 4005812

IUPAC2-(4-chlorophenyl)sulfonyl-5-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine
SMILESCOc1ccc(CNc2nc(-c3ccco3)nn2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H17ClN4O4S/c1-28-16-8-4-14(5-9-16)13-22-20-23-19(18-3-2-12-29-18)24-25(20)30(26,27)17-10-6-15(21)7-11-17/h2-12H,13H2,1H3,(H,22,23,24)
InChIKeyZROONTZXTJBZEM-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.05
Rot. Bonds7

About 2-(4-chlorophenyl)sulfonyl-5-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine

2-(4-chlorophenyl)sulfonyl-5-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine (PubChem CID 4005812) has the molecular formula C20H17ClN4O4S and a molecular weight of 444.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-5-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-5-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine
PubChem CID4005812
Molecular FormulaC20H17ClN4O4S
Molecular Weight444.90 g/mol
Exact Mass444.07
IUPAC Name2-(4-chlorophenyl)sulfonyl-5-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine
SMILESCOc1ccc(CNc2nc(-c3ccco3)nn2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H17ClN4O4S/c1-28-16-8-4-14(5-9-16)13-22-20-23-19(18-3-2-12-29-18)24-25(20)30(26,27)17-10-6-15(21)7-11-17/h2-12H,13H2,1H3,(H,22,23,24)
InChIKeyZROONTZXTJBZEM-UHFFFAOYSA-N
XLogP4.05
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 3881209
2-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine
CID 46263900
[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 3881211
1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one
CID 4988028
[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 5238780
2-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-amine
CID 3287361
(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 23612670
(2-chlorophenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 4637248
(4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 3968343
[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
CID 4686445
2-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid
CID 118707891
7-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 15524323

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-5-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-5-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine (CID 4005812) is 2-(4-chlorophenyl)sulfonyl-5-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-5-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-5-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine is COc1ccc(CNc2nc(-c3ccco3)nn2S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-5-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is ZROONTZXTJBZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4S/c1-28-16-8-4-14(5-9-16)13-22-20-23-19(18-3-2-12-29-18)24-25(20)30(26,27)17-10-6-15(21)7-11-17/h2-12H,13H2,1H3,(H,22,23,24).
What are the key properties of 2-(4-chlorophenyl)sulfonyl-5-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine?
2-(4-chlorophenyl)sulfonyl-5-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 444.90 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-5-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 4005812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).