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

C13H15N5O2S3 — CID 2980460

IUPAC1-methylsulfonyl-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine
SMILESCS(=O)(=O)n1nc(NCc2cccs2)nc1NCc1cccs1
InChIInChI=1S/C13H15N5O2S3/c1-23(19,20)18-13(15-9-11-5-3-7-22-11)16-12(17-18)14-8-10-4-2-6-21-10/h2-7H,8-9H2,1H3,(H2,14,15,16,17)
InChIKeyNCCZJYNADXRUIY-UHFFFAOYSA-N
MW369.50 g/mol
LogP2.43
Rot. Bonds7

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

1-methylsulfonyl-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine (PubChem CID 2980460) has the molecular formula C13H15N5O2S3 and a molecular weight of 369.50 g/mol. Its IUPAC name is 1-methylsulfonyl-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-methylsulfonyl-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine
PubChem CID2980460
Molecular FormulaC13H15N5O2S3
Molecular Weight369.50 g/mol
Exact Mass369.04
IUPAC Name1-methylsulfonyl-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine
SMILESCS(=O)(=O)n1nc(NCc2cccs2)nc1NCc1cccs1
InChIInChI=1S/C13H15N5O2S3/c1-23(19,20)18-13(15-9-11-5-3-7-22-11)16-12(17-18)14-8-10-4-2-6-21-10/h2-7H,8-9H2,1H3,(H2,14,15,16,17)
InChIKeyNCCZJYNADXRUIY-UHFFFAOYSA-N
XLogP2.43
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-(methylthio)-N-(2-thienylmethyl)-1H-1,2,4-triazol-5-amine
CID 973008
N5-(Thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
CID 2726523
3-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 2740028
1-{3,5-bis[(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazol-1-yl}ethanone
CID 2982763
1-(phenylsulfonyl)-N,N'-bis(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
CID 2983314
3-pyrrolidin-1-yl-N-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-amine
CID 18342151
3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-1-methyl-1,2,4-triazole-3,5-diamine
CID 20544863
N-[5-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-1-methyl-1,2,4-triazol-3-yl]methanesulfonamide
CID 20544866
N5-[2-[[[5-[(dimethylamino)methyl]-2-thienyl]methyl]thio]ethyl]-1-methyl-1H-1,2,4-triazole-3,5-diamine
CID 54188053
3-N,4-dimethyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine
CID 89506247
4-methyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine
CID 89506272
4-methyl-3-N-[(5-methylthiophen-2-yl)methyl]-1,2,4-triazole-3,5-diamine
CID 89506274

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-methylsulfonyl-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine (CID 2980460) is 1-methylsulfonyl-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-methylsulfonyl-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-methylsulfonyl-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine is CS(=O)(=O)n1nc(NCc2cccs2)nc1NCc1cccs1.
What is the InChIKey of 1-methylsulfonyl-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is NCCZJYNADXRUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S3/c1-23(19,20)18-13(15-9-11-5-3-7-22-11)16-12(17-18)14-8-10-4-2-6-21-10/h2-7H,8-9H2,1H3,(H2,14,15,16,17).
What are the key properties of 1-methylsulfonyl-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine?
1-methylsulfonyl-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 369.50 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-N,5-N-bis(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 2980460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).