N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine

C8H14N4S — CID 60979172

IUPACN-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine
SMILESc1n[nH]c(CNC2CCSCC2)n1
InChIInChI=1S/C8H14N4S/c1-3-13-4-2-7(1)9-5-8-10-6-11-12-8/h6-7,9H,1-5H2,(H,10,11,12)
InChIKeyPGNWJLBYURUFML-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.79
Rot. Bonds3

About N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine

N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine (PubChem CID 60979172) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine
PubChem CID60979172
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC NameN-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine
SMILESc1n[nH]c(CNC2CCSCC2)n1
InChIInChI=1S/C8H14N4S/c1-3-13-4-2-7(1)9-5-8-10-6-11-12-8/h6-7,9H,1-5H2,(H,10,11,12)
InChIKeyPGNWJLBYURUFML-UHFFFAOYSA-N
XLogP0.79
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(ethylthio)propan-2-amine
CID 56709396
1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
CID 170770639
ethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
CID 170770668
[1,2,4]Triazolyl thiazolidine
CID 139216615
3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]thiomorpholine
CID 105500078
N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]tetrahydro-2H-thiopyran-4-amine
CID 50950981
N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]tetrahydro-2H-thiopyran-4-amine
CID 50971482
2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethanethiol
CID 57200883
5-methyl-N-(tetrahydro-2H-thiopyran-4-yl)-4H-1,2,4-triazol-3-amine
CID 67008435
(1R)-2-[[(2R)-2-amino-2-(4H-imidazol-2-yl)ethyl]disulfanyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 90193581
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine
CID 43703332
N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]tetrahydro-2H-thiopyran-4-amine
CID 50979735

Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine (CID 60979172) is N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine is c1n[nH]c(CNC2CCSCC2)n1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine?
The InChIKey is PGNWJLBYURUFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c1-3-13-4-2-7(1)9-5-8-10-6-11-12-8/h6-7,9H,1-5H2,(H,10,11,12).
What are the key properties of N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine?
N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine has a molecular weight of 198.29 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine is sourced from PubChem (CID 60979172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).