3-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine

C7H14N4S — CID 60979031

IUPAC3-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine
SMILESCSCCCNCc1ncn[nH]1
InChIInChI=1S/C7H14N4S/c1-12-4-2-3-8-5-7-9-6-10-11-7/h6,8H,2-5H2,1H3,(H,9,10,11)
InChIKeyVRNAXCBNQGMGDD-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.65
Rot. Bonds6

About 3-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine

3-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine (PubChem CID 60979031) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine
PubChem CID60979031
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name3-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine
SMILESCSCCCNCc1ncn[nH]1
InChIInChI=1S/C7H14N4S/c1-12-4-2-3-8-5-7-9-6-10-11-7/h6,8H,2-5H2,1H3,(H,9,10,11)
InChIKeyVRNAXCBNQGMGDD-UHFFFAOYSA-N
XLogP0.65
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl(4H-1,2,4-triazol-3-ylmethyl)amine hydrochloride
CID 86812387
N'-cyano-3-(1H-1,2,4-triazol-5-ylmethylsulfanyl)propanimidamide
CID 44381542
methyl(4H-1,2,4-triazol-3-ylmethyl)amine
CID 54594622
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
N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 113544206
N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 114187797
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 116627177
3-(1H-1,2,4-triazol-5-ylmethylsulfanyl)propanimidoylurea
CID 137629575
2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine
CID 12788955
1-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]thiourea
CID 12788970

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine (CID 60979031) is 3-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine is CSCCCNCc1ncn[nH]1.
What is the InChIKey of 3-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine?
The InChIKey is VRNAXCBNQGMGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-12-4-2-3-8-5-7-9-6-10-11-7/h6,8H,2-5H2,1H3,(H,9,10,11).
What are the key properties of 3-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine?
3-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine has a molecular weight of 186.28 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine is sourced from PubChem (CID 60979031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).