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

C14H24N6S — CID 54509550

IUPAC5-N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-1-methyl-1,2,4-triazole-3,5-diamine
SMILESCN(C)Cc1ccc(CCCCNc2nc(N)nn2C)s1
InChIInChI=1S/C14H24N6S/c1-19(2)10-12-8-7-11(21-12)6-4-5-9-16-14-17-13(15)18-20(14)3/h7-8H,4-6,9-10H2,1-3H3,(H3,15,16,17,18)
InChIKeyYIDLUJGVZZZLFQ-UHFFFAOYSA-N
MW308.46 g/mol
LogP1.96
Rot. Bonds8

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

5-N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-1-methyl-1,2,4-triazole-3,5-diamine (PubChem CID 54509550) has the molecular formula C14H24N6S and a molecular weight of 308.46 g/mol. Its IUPAC name is 5-N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-1-methyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-1-methyl-1,2,4-triazole-3,5-diamine
PubChem CID54509550
Molecular FormulaC14H24N6S
Molecular Weight308.46 g/mol
Exact Mass308.18
IUPAC Name5-N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-1-methyl-1,2,4-triazole-3,5-diamine
SMILESCN(C)Cc1ccc(CCCCNc2nc(N)nn2C)s1
InChIInChI=1S/C14H24N6S/c1-19(2)10-12-8-7-11(21-12)6-4-5-9-16-14-17-13(15)18-20(14)3/h7-8H,4-6,9-10H2,1-3H3,(H3,15,16,17,18)
InChIKeyYIDLUJGVZZZLFQ-UHFFFAOYSA-N
XLogP1.96
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-1-methyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-1-methyl-1,2,4-triazole-3,5-diamine (CID 54509550) is 5-N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-1-methyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-1-methyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-1-methyl-1,2,4-triazole-3,5-diamine is CN(C)Cc1ccc(CCCCNc2nc(N)nn2C)s1.
What is the InChIKey of 5-N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-1-methyl-1,2,4-triazole-3,5-diamine?
The InChIKey is YIDLUJGVZZZLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6S/c1-19(2)10-12-8-7-11(21-12)6-4-5-9-16-14-17-13(15)18-20(14)3/h7-8H,4-6,9-10H2,1-3H3,(H3,15,16,17,18).
What are the key properties of 5-N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-1-methyl-1,2,4-triazole-3,5-diamine?
5-N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-1-methyl-1,2,4-triazole-3,5-diamine has a molecular weight of 308.46 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-1-methyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 54509550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).