3-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine

C11H11N5S2 — CID 2740028

IUPAC3-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccc(-c3cccs3)s2)n[nH]1
InChIInChI=1S/C11H11N5S2/c12-10-14-11(16-15-10)13-6-7-3-4-9(18-7)8-2-1-5-17-8/h1-5H,6H2,(H4,12,13,14,15,16)
InChIKeyGXMXNRZTWILDIH-UHFFFAOYSA-N
MW277.38 g/mol
LogP2.79
Rot. Bonds4

About 3-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 2740028) has the molecular formula C11H11N5S2 and a molecular weight of 277.38 g/mol. Its IUPAC name is 3-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID2740028
Molecular FormulaC11H11N5S2
Molecular Weight277.38 g/mol
Exact Mass277.05
IUPAC Name3-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccc(-c3cccs3)s2)n[nH]1
InChIInChI=1S/C11H11N5S2/c12-10-14-11(16-15-10)13-6-7-3-4-9(18-7)8-2-1-5-17-8/h1-5H,6H2,(H4,12,13,14,15,16)
InChIKeyGXMXNRZTWILDIH-UHFFFAOYSA-N
XLogP2.79
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine with MolForge

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Related Compounds

3-(methylthio)-N-(2-thienylmethyl)-1H-1,2,4-triazol-5-amine
CID 973008
1-(methylsulfonyl)-N,N'-bis(2-thienylmethyl)-1H-1,2,4-triazole-3,5-diamine
CID 2980460
N5-(Thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
CID 2726523
1-{3,5-bis[(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazol-1-yl}ethanone
CID 2982763
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
N5-[2-[[[5-[(dimethylamino)methyl]-2-thienyl]methyl]thio]ethyl]-1-methyl-1H-1,2,4-triazole-3,5-diamine
CID 54188053
5-N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-1-methyl-1,2,4-triazole-3,5-diamine
CID 54509550
3-N-methyl-3-N-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
CID 66274942
3-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 66276006
3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine
CID 66277092
3-N-methyl-3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine
CID 79487094

Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 2740028) is 3-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2ccc(-c3cccs3)s2)n[nH]1.
What is the InChIKey of 3-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is GXMXNRZTWILDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5S2/c12-10-14-11(16-15-10)13-6-7-3-4-9(18-7)8-2-1-5-17-8/h1-5H,6H2,(H4,12,13,14,15,16).
What are the key properties of 3-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 277.38 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 2740028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).