N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine

C9H16N4S — CID 103884514

IUPACN-[(1-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine
SMILESCn1cnc(CNC2CCSCC2)n1
InChIInChI=1S/C9H16N4S/c1-13-7-11-9(12-13)6-10-8-2-4-14-5-3-8/h7-8,10H,2-6H2,1H3
InChIKeyQESGYOZIWOIKRJ-UHFFFAOYSA-N
MW212.32 g/mol
LogP0.80
Rot. Bonds3

About N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine

N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine (PubChem CID 103884514) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine
PubChem CID103884514
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine
SMILESCn1cnc(CNC2CCSCC2)n1
InChIInChI=1S/C9H16N4S/c1-13-7-11-9(12-13)6-10-8-2-4-14-5-3-8/h7-8,10H,2-6H2,1H3
InChIKeyQESGYOZIWOIKRJ-UHFFFAOYSA-N
XLogP0.80
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 103884508
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylcyclohexan-1-amine
CID 103907068
1-[4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidin-1-yl]ethanone
CID 103884564
1-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
CID 113349407
4-(2-methylbutan-2-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
CID 103884490
2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
CID 102672726
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylpyrrolidin-3-amine
CID 115881375
ethyl 4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidine-1-carboxylate
CID 103884572
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]thian-4-amine
CID 115614407
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclooctanamine
CID 80681774
3,3,5-trimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
CID 103884313
2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]oxolan-3-amine
CID 103907127

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine?
The IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine (CID 103884514) is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine.
What is the SMILES notation for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine?
The canonical SMILES for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine is Cn1cnc(CNC2CCSCC2)n1.
What is the InChIKey of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine?
The InChIKey is QESGYOZIWOIKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-13-7-11-9(12-13)6-10-8-2-4-14-5-3-8/h7-8,10H,2-6H2,1H3.
What are the key properties of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine?
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine has a molecular weight of 212.32 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine is sourced from PubChem (CID 103884514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).