N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thian-4-amine

C10H18N4S — CID 50979735

IUPACN-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thian-4-amine
SMILESCc1nc(C(C)NC2CCSCC2)n[nH]1
InChIInChI=1S/C10H18N4S/c1-7(10-12-8(2)13-14-10)11-9-3-5-15-6-4-9/h7,9,11H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyKKPNGPZJKBJAJP-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.66
Rot. Bonds3

About N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thian-4-amine

N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thian-4-amine (PubChem CID 50979735) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thian-4-amine.

Molecular Properties

Compound NameN-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thian-4-amine
PubChem CID50979735
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC NameN-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thian-4-amine
SMILESCc1nc(C(C)NC2CCSCC2)n[nH]1
InChIInChI=1S/C10H18N4S/c1-7(10-12-8(2)13-14-10)11-9-3-5-15-6-4-9/h7,9,11H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyKKPNGPZJKBJAJP-UHFFFAOYSA-N
XLogP1.66
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thian-4-amine?
The IUPAC name of N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thian-4-amine (CID 50979735) is N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thian-4-amine.
What is the SMILES notation for N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thian-4-amine?
The canonical SMILES for N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thian-4-amine is Cc1nc(C(C)NC2CCSCC2)n[nH]1.
What is the InChIKey of N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thian-4-amine?
The InChIKey is KKPNGPZJKBJAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-7(10-12-8(2)13-14-10)11-9-3-5-15-6-4-9/h7,9,11H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thian-4-amine?
N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thian-4-amine has a molecular weight of 226.35 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thian-4-amine is sourced from PubChem (CID 50979735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).