N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine

C10H20N4S — CID 63516151

IUPACN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine
SMILESCc1nnc(SCCNCC(C)C)n1C
InChIInChI=1S/C10H20N4S/c1-8(2)7-11-5-6-15-10-13-12-9(3)14(10)4/h8,11H,5-7H2,1-4H3
InChIKeyIRZNTXSJKFXDRL-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.46
Rot. Bonds6

About N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine

N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine (PubChem CID 63516151) has the molecular formula C10H20N4S and a molecular weight of 228.36 g/mol. Its IUPAC name is N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine
PubChem CID63516151
Molecular FormulaC10H20N4S
Molecular Weight228.36 g/mol
Exact Mass228.14
IUPAC NameN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine
SMILESCc1nnc(SCCNCC(C)C)n1C
InChIInChI=1S/C10H20N4S/c1-8(2)7-11-5-6-15-10-13-12-9(3)14(10)4/h8,11H,5-7H2,1-4H3
InChIKeyIRZNTXSJKFXDRL-UHFFFAOYSA-N
XLogP1.46
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine (CID 63516151) is N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine is Cc1nnc(SCCNCC(C)C)n1C.
What is the InChIKey of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine?
The InChIKey is IRZNTXSJKFXDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4S/c1-8(2)7-11-5-6-15-10-13-12-9(3)14(10)4/h8,11H,5-7H2,1-4H3.
What are the key properties of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine?
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine has a molecular weight of 228.36 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63516151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).