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

C17H15N5S — CID 937474

IUPAC4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCc1cccc(-c2nnc(SCc3ccc(C#N)cc3)n2N)c1
InChIInChI=1S/C17H15N5S/c1-12-3-2-4-15(9-12)16-20-21-17(22(16)19)23-11-14-7-5-13(10-18)6-8-14/h2-9H,11,19H2,1H3
InChIKeyPPKAFCTZERXFBP-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.13
Rot. Bonds4

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

4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 937474) has the molecular formula C17H15N5S and a molecular weight of 321.41 g/mol. Its IUPAC name is 4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID937474
Molecular FormulaC17H15N5S
Molecular Weight321.41 g/mol
Exact Mass321.10
IUPAC Name4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCc1cccc(-c2nnc(SCc3ccc(C#N)cc3)n2N)c1
InChIInChI=1S/C17H15N5S/c1-12-3-2-4-15(9-12)16-20-21-17(22(16)19)23-11-14-7-5-13(10-18)6-8-14/h2-9H,11,19H2,1H3
InChIKeyPPKAFCTZERXFBP-UHFFFAOYSA-N
XLogP3.13
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 936376
4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2650804
3-(3-methylphenyl)-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3493271
3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 2473006
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 937547
4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2048328
3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2547196
3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine
CID 1422872
2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070858
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27349523
3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 938114

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 937474) is 4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is Cc1cccc(-c2nnc(SCc3ccc(C#N)cc3)n2N)c1.
What is the InChIKey of 4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is PPKAFCTZERXFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S/c1-12-3-2-4-15(9-12)16-20-21-17(22(16)19)23-11-14-7-5-13(10-18)6-8-14/h2-9H,11,19H2,1H3.
What are the key properties of 4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 321.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 937474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).