1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine

C22H22ClN5OS — CID 42429778

IUPAC1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCN(Cc1ccc(-c2cccc(Cl)c2)o1)Cc1nnc(SCc2ccncc2)n1C
InChIInChI=1S/C22H22ClN5OS/c1-27(13-19-6-7-20(29-19)17-4-3-5-18(23)12-17)14-21-25-26-22(28(21)2)30-15-16-8-10-24-11-9-16/h3-12H,13-15H2,1-2H3
InChIKeyAHTQKRVALXNKNQ-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.05
Rot. Bonds8

About 1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine

1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine (PubChem CID 42429778) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is 1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
PubChem CID42429778
Molecular FormulaC22H22ClN5OS
Molecular Weight439.97 g/mol
Exact Mass439.12
IUPAC Name1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCN(Cc1ccc(-c2cccc(Cl)c2)o1)Cc1nnc(SCc2ccncc2)n1C
InChIInChI=1S/C22H22ClN5OS/c1-27(13-19-6-7-20(29-19)17-4-3-5-18(23)12-17)14-21-25-26-22(28(21)2)30-15-16-8-10-24-11-9-16/h3-12H,13-15H2,1-2H3
InChIKeyAHTQKRVALXNKNQ-UHFFFAOYSA-N
XLogP5.05
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine with MolForge

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Related Compounds

N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine
CID 26354410
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine
CID 26344310
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine
CID 42441215
1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 42481113
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 26348253
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(2-prop-2-enoxyphenyl)methanamine
CID 118754728
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17332192
3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 17380677
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole
CID 1304543
N-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine
CID 26352245
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 1306306
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The IUPAC name of 1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine (CID 42429778) is 1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine.
What is the SMILES notation for 1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The canonical SMILES for 1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine is CN(Cc1ccc(-c2cccc(Cl)c2)o1)Cc1nnc(SCc2ccncc2)n1C.
What is the InChIKey of 1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The InChIKey is AHTQKRVALXNKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c1-27(13-19-6-7-20(29-19)17-4-3-5-18(23)12-17)14-21-25-26-22(28(21)2)30-15-16-8-10-24-11-9-16/h3-12H,13-15H2,1-2H3.
What are the key properties of 1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?
1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine has a molecular weight of 439.97 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine is sourced from PubChem (CID 42429778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).