1-(benzenesulfonyl)-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine

C18H17N5O2S3 — CID 2983314

IUPAC1-(benzenesulfonyl)-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine
SMILESO=S(=O)(c1ccccc1)n1nc(NCc2cccs2)nc1NCc1cccs1
InChIInChI=1S/C18H17N5O2S3/c24-28(25,16-8-2-1-3-9-16)23-18(20-13-15-7-5-11-27-15)21-17(22-23)19-12-14-6-4-10-26-14/h1-11H,12-13H2,(H2,19,20,21,22)
InChIKeyOIEVYSUXNOPZES-UHFFFAOYSA-N
MW431.57 g/mol
LogP3.86
Rot. Bonds8

About 1-(benzenesulfonyl)-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine

1-(benzenesulfonyl)-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine (PubChem CID 2983314) has the molecular formula C18H17N5O2S3 and a molecular weight of 431.57 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine
PubChem CID2983314
Molecular FormulaC18H17N5O2S3
Molecular Weight431.57 g/mol
Exact Mass431.05
IUPAC Name1-(benzenesulfonyl)-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine
SMILESO=S(=O)(c1ccccc1)n1nc(NCc2cccs2)nc1NCc1cccs1
InChIInChI=1S/C18H17N5O2S3/c24-28(25,16-8-2-1-3-9-16)23-18(20-13-15-7-5-11-27-15)21-17(22-23)19-12-14-6-4-10-26-14/h1-11H,12-13H2,(H2,19,20,21,22)
InChIKeyOIEVYSUXNOPZES-UHFFFAOYSA-N
XLogP3.86
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(benzenesulfonyl)-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine (CID 2983314) is 1-(benzenesulfonyl)-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(benzenesulfonyl)-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine is O=S(=O)(c1ccccc1)n1nc(NCc2cccs2)nc1NCc1cccs1.
What is the InChIKey of 1-(benzenesulfonyl)-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is OIEVYSUXNOPZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S3/c24-28(25,16-8-2-1-3-9-16)23-18(20-13-15-7-5-11-27-15)21-17(22-23)19-12-14-6-4-10-26-14/h1-11H,12-13H2,(H2,19,20,21,22).
What are the key properties of 1-(benzenesulfonyl)-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine?
1-(benzenesulfonyl)-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 431.57 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 2983314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).