3,5-bis(methylsulfanylmethyl)-N,N-bis[(1-methyltriazol-4-yl)methyl]benzamide

C19H25N7OS2 — CID 164718480

IUPAC3,5-bis(methylsulfanylmethyl)-N,N-bis[(1-methyltriazol-4-yl)methyl]benzamide
SMILESCSCc1cc(CSC)cc(C(=O)N(Cc2cn(C)nn2)Cc2cn(C)nn2)c1
InChIInChI=1S/C19H25N7OS2/c1-24-8-17(20-22-24)10-26(11-18-9-25(2)23-21-18)19(27)16-6-14(12-28-3)5-15(7-16)13-29-4/h5-9H,10-13H2,1-4H3
InChIKeyVILKGPZXRIHJDS-UHFFFAOYSA-N
MW431.59 g/mol
LogP2.51
Rot. Bonds9

About 3,5-bis(methylsulfanylmethyl)-N,N-bis[(1-methyltriazol-4-yl)methyl]benzamide

3,5-bis(methylsulfanylmethyl)-N,N-bis[(1-methyltriazol-4-yl)methyl]benzamide (PubChem CID 164718480) has the molecular formula C19H25N7OS2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 3,5-bis(methylsulfanylmethyl)-N,N-bis[(1-methyltriazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3,5-bis(methylsulfanylmethyl)-N,N-bis[(1-methyltriazol-4-yl)methyl]benzamide
PubChem CID164718480
Molecular FormulaC19H25N7OS2
Molecular Weight431.59 g/mol
Exact Mass431.16
IUPAC Name3,5-bis(methylsulfanylmethyl)-N,N-bis[(1-methyltriazol-4-yl)methyl]benzamide
SMILESCSCc1cc(CSC)cc(C(=O)N(Cc2cn(C)nn2)Cc2cn(C)nn2)c1
InChIInChI=1S/C19H25N7OS2/c1-24-8-17(20-22-24)10-26(11-18-9-25(2)23-21-18)19(27)16-6-14(12-28-3)5-15(7-16)13-29-4/h5-9H,10-13H2,1-4H3
InChIKeyVILKGPZXRIHJDS-UHFFFAOYSA-N
XLogP2.51
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]ethanol
CID 115778052
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CID 178119851
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
(1-methyltriazol-4-yl)methyl acetate
CID 89224817
3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one
CID 107047590
3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid
CID 167744989
2-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid
CID 107044919
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
4-[methyl-[(1-methyltriazol-4-yl)methyl]amino]butan-2-ol
CID 103866978
S-methyl 2-[(1-methyltriazol-4-yl)methoxy]ethanethioate
CID 156527890
1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone
CID 130566901
3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one
CID 107061890

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(methylsulfanylmethyl)-N,N-bis[(1-methyltriazol-4-yl)methyl]benzamide?
The IUPAC name of 3,5-bis(methylsulfanylmethyl)-N,N-bis[(1-methyltriazol-4-yl)methyl]benzamide (CID 164718480) is 3,5-bis(methylsulfanylmethyl)-N,N-bis[(1-methyltriazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3,5-bis(methylsulfanylmethyl)-N,N-bis[(1-methyltriazol-4-yl)methyl]benzamide?
The canonical SMILES for 3,5-bis(methylsulfanylmethyl)-N,N-bis[(1-methyltriazol-4-yl)methyl]benzamide is CSCc1cc(CSC)cc(C(=O)N(Cc2cn(C)nn2)Cc2cn(C)nn2)c1.
What is the InChIKey of 3,5-bis(methylsulfanylmethyl)-N,N-bis[(1-methyltriazol-4-yl)methyl]benzamide?
The InChIKey is VILKGPZXRIHJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7OS2/c1-24-8-17(20-22-24)10-26(11-18-9-25(2)23-21-18)19(27)16-6-14(12-28-3)5-15(7-16)13-29-4/h5-9H,10-13H2,1-4H3.
What are the key properties of 3,5-bis(methylsulfanylmethyl)-N,N-bis[(1-methyltriazol-4-yl)methyl]benzamide?
3,5-bis(methylsulfanylmethyl)-N,N-bis[(1-methyltriazol-4-yl)methyl]benzamide has a molecular weight of 431.59 g/mol, XLogP of 2.51, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(methylsulfanylmethyl)-N,N-bis[(1-methyltriazol-4-yl)methyl]benzamide is sourced from PubChem (CID 164718480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).