N-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine

C10H20N4OS — CID 62580317

IUPACN-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
SMILESCOCCNCCCCSc1n[nH]c(C)n1
InChIInChI=1S/C10H20N4OS/c1-9-12-10(14-13-9)16-8-4-3-5-11-6-7-15-2/h11H,3-8H2,1-2H3,(H,12,13,14)
InChIKeyRAPSDLPGDQQRNS-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.22
Rot. Bonds9

About N-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine

N-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine (PubChem CID 62580317) has the molecular formula C10H20N4OS and a molecular weight of 244.36 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
PubChem CID62580317
Molecular FormulaC10H20N4OS
Molecular Weight244.36 g/mol
Exact Mass244.14
IUPAC NameN-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
SMILESCOCCNCCCCSc1n[nH]c(C)n1
InChIInChI=1S/C10H20N4OS/c1-9-12-10(14-13-9)16-8-4-3-5-11-6-7-15-2/h11H,3-8H2,1-2H3,(H,12,13,14)
InChIKeyRAPSDLPGDQQRNS-UHFFFAOYSA-N
XLogP1.22
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.22
H-Bond Donors ≤ 52
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-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine?
The IUPAC name of N-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine (CID 62580317) is N-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine is COCCNCCCCSc1n[nH]c(C)n1.
What is the InChIKey of N-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine?
The InChIKey is RAPSDLPGDQQRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4OS/c1-9-12-10(14-13-9)16-8-4-3-5-11-6-7-15-2/h11H,3-8H2,1-2H3,(H,12,13,14).
What are the key properties of N-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine?
N-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine has a molecular weight of 244.36 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine is sourced from PubChem (CID 62580317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).