4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C17H17N5OS — CID 27349523

IUPAC4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCc1ccc(-c2nnc(SCc3ccc(C(N)=O)cc3)n2N)cc1
InChIInChI=1S/C17H17N5OS/c1-11-2-6-14(7-3-11)16-20-21-17(22(16)19)24-10-12-4-8-13(9-5-12)15(18)23/h2-9H,10,19H2,1H3,(H2,18,23)
InChIKeyBPTCLDVVBVAJLU-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.36
Rot. Bonds5

About 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 27349523) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound Name4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID27349523
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCc1ccc(-c2nnc(SCc3ccc(C(N)=O)cc3)n2N)cc1
InChIInChI=1S/C17H17N5OS/c1-11-2-6-14(7-3-11)16-20-21-17(22(16)19)24-10-12-4-8-13(9-5-12)15(18)23/h2-9H,10,19H2,1H3,(H2,18,23)
InChIKeyBPTCLDVVBVAJLU-UHFFFAOYSA-N
XLogP2.36
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 933498
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 17448128
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 2340532
4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 16575563
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 118704739
2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]acetamide
CID 73335786
2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 118047591
3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 9408316
2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]-N-methylacetamide
CID 73335788
3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2547196
[4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
CID 110005053
3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 807941

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 27349523) is 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is Cc1ccc(-c2nnc(SCc3ccc(C(N)=O)cc3)n2N)cc1.
What is the InChIKey of 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is BPTCLDVVBVAJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-11-2-6-14(7-3-11)16-20-21-17(22(16)19)24-10-12-4-8-13(9-5-12)15(18)23/h2-9H,10,19H2,1H3,(H2,18,23).
What are the key properties of 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 339.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 27349523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).