5-(4-methoxybutyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine

C20H32N6O2S — CID 155052208

IUPAC5-(4-methoxybutyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine
SMILESCOCCCCc1nnc(NSC(C)C(OC)c2cnc(C)cn2)n1C1(C)CC1
InChIInChI=1S/C20H32N6O2S/c1-14-12-22-16(13-21-14)18(28-5)15(2)29-25-19-24-23-17(8-6-7-11-27-4)26(19)20(3)9-10-20/h12-13,15,18H,6-11H2,1-5H3,(H,24,25)
InChIKeyKYQYQAOQPNAQCR-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.69
Rot. Bonds12

About 5-(4-methoxybutyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine

5-(4-methoxybutyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine (PubChem CID 155052208) has the molecular formula C20H32N6O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 5-(4-methoxybutyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-methoxybutyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine
PubChem CID155052208
Molecular FormulaC20H32N6O2S
Molecular Weight420.58 g/mol
Exact Mass420.23
IUPAC Name5-(4-methoxybutyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine
SMILESCOCCCCc1nnc(NSC(C)C(OC)c2cnc(C)cn2)n1C1(C)CC1
InChIInChI=1S/C20H32N6O2S/c1-14-12-22-16(13-21-14)18(28-5)15(2)29-25-19-24-23-17(8-6-7-11-27-4)26(19)20(3)9-10-20/h12-13,15,18H,6-11H2,1-5H3,(H,24,25)
InChIKeyKYQYQAOQPNAQCR-UHFFFAOYSA-N
XLogP3.69
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxybutyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-methoxybutyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine (CID 155052208) is 5-(4-methoxybutyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-methoxybutyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-methoxybutyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine is COCCCCc1nnc(NSC(C)C(OC)c2cnc(C)cn2)n1C1(C)CC1.
What is the InChIKey of 5-(4-methoxybutyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine?
The InChIKey is KYQYQAOQPNAQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2S/c1-14-12-22-16(13-21-14)18(28-5)15(2)29-25-19-24-23-17(8-6-7-11-27-4)26(19)20(3)9-10-20/h12-13,15,18H,6-11H2,1-5H3,(H,24,25).
What are the key properties of 5-(4-methoxybutyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine?
5-(4-methoxybutyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine has a molecular weight of 420.58 g/mol, XLogP of 3.69, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxybutyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 155052208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).