N,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine

C12H16N4S — CID 112596381

IUPACN,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine
SMILESCNc1nnc(-c2cc3c(s2)CCCC3)n1C
InChIInChI=1S/C12H16N4S/c1-13-12-15-14-11(16(12)2)10-7-8-5-3-4-6-9(8)17-10/h7H,3-6H2,1-2H3,(H,13,15)
InChIKeyXJAZPONBQZNHOH-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.46
Rot. Bonds2

About N,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine

N,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine (PubChem CID 112596381) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is N,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine
PubChem CID112596381
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC NameN,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine
SMILESCNc1nnc(-c2cc3c(s2)CCCC3)n1C
InChIInChI=1S/C12H16N4S/c1-13-12-15-14-11(16(12)2)10-7-8-5-3-4-6-9(8)17-10/h7H,3-6H2,1-2H3,(H,13,15)
InChIKeyXJAZPONBQZNHOH-UHFFFAOYSA-N
XLogP2.46
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine with MolForge

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Related Compounds

4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole
CID 115394685
4-(2-methoxyethyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole
CID 115393552
3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 62538876
3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 105392501
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,4-dimethylpyrazol-5-amine
CID 43158807
2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methylbenzimidazole-4-carbonitrile
CID 104720792
8-tert-butyl-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 102792155
N-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55039601
N,4-dimethyl-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-amine
CID 112596568
N,4-dimethyl-5-(4-methylthiophen-3-yl)-1,2,4-triazol-3-amine
CID 112596310
4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 78915210
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2,3-dimethylimidazol-4-yl)-N-methylmethanamine
CID 114283536

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine?
The IUPAC name of N,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine (CID 112596381) is N,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine.
What is the SMILES notation for N,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine?
The canonical SMILES for N,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine is CNc1nnc(-c2cc3c(s2)CCCC3)n1C.
What is the InChIKey of N,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine?
The InChIKey is XJAZPONBQZNHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-13-12-15-14-11(16(12)2)10-7-8-5-3-4-6-9(8)17-10/h7H,3-6H2,1-2H3,(H,13,15).
What are the key properties of N,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine?
N,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine has a molecular weight of 248.35 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 112596381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).