2-methyl-5-(thian-4-ylmethyl)-1,2,4-triazol-3-amine

C9H16N4S — CID 104605118

IUPAC2-methyl-5-(thian-4-ylmethyl)-1,2,4-triazol-3-amine
SMILESCn1nc(CC2CCSCC2)nc1N
InChIInChI=1S/C9H16N4S/c1-13-9(10)11-8(12-13)6-7-2-4-14-5-3-7/h7H,2-6H2,1H3,(H2,10,11,12)
InChIKeyKVNQFMVVBAUXAS-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.08
Rot. Bonds2

About 2-methyl-5-(thian-4-ylmethyl)-1,2,4-triazol-3-amine

2-methyl-5-(thian-4-ylmethyl)-1,2,4-triazol-3-amine (PubChem CID 104605118) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 2-methyl-5-(thian-4-ylmethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-methyl-5-(thian-4-ylmethyl)-1,2,4-triazol-3-amine
PubChem CID104605118
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name2-methyl-5-(thian-4-ylmethyl)-1,2,4-triazol-3-amine
SMILESCn1nc(CC2CCSCC2)nc1N
InChIInChI=1S/C9H16N4S/c1-13-9(10)11-8(12-13)6-7-2-4-14-5-3-7/h7H,2-6H2,1H3,(H2,10,11,12)
InChIKeyKVNQFMVVBAUXAS-UHFFFAOYSA-N
XLogP1.08
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-amine
CID 104605510
2-(thian-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 117136208
2-(thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-amine
CID 117155313
8-methyl-2-(thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 117157749
6-methyl-2-(thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 117153926
8-methoxy-2-(thian-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 117136147
2-methyl-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-amine
CID 104605278
5-(ethoxymethyl)-2-methyl-1,2,4-triazol-3-amine
CID 104605270
1-methyl-3-(thian-4-ylmethyl)pyrazole-5-carboxylic acid
CID 115092425
5-[4-(aminomethyl)cyclohexyl]-2-methyl-1,2,4-triazol-3-amine
CID 104605683
5-[amino(cyclopropyl)methyl]-2-methyl-1,2,4-triazol-3-amine
CID 104605550
2-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-amine
CID 104605296

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(thian-4-ylmethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-methyl-5-(thian-4-ylmethyl)-1,2,4-triazol-3-amine (CID 104605118) is 2-methyl-5-(thian-4-ylmethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-methyl-5-(thian-4-ylmethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-methyl-5-(thian-4-ylmethyl)-1,2,4-triazol-3-amine is Cn1nc(CC2CCSCC2)nc1N.
What is the InChIKey of 2-methyl-5-(thian-4-ylmethyl)-1,2,4-triazol-3-amine?
The InChIKey is KVNQFMVVBAUXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-13-9(10)11-8(12-13)6-7-2-4-14-5-3-7/h7H,2-6H2,1H3,(H2,10,11,12).
What are the key properties of 2-methyl-5-(thian-4-ylmethyl)-1,2,4-triazol-3-amine?
2-methyl-5-(thian-4-ylmethyl)-1,2,4-triazol-3-amine has a molecular weight of 212.32 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(thian-4-ylmethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 104605118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).