2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole

C14H16N4OS3 — CID 18778659

IUPAC2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole
SMILESCOCCCn1c(Sc2nc(C)cs2)nnc1-c1cccs1
InChIInChI=1S/C14H16N4OS3/c1-10-9-21-14(15-10)22-13-17-16-12(11-5-3-8-20-11)18(13)6-4-7-19-2/h3,5,8-9H,4,6-7H2,1-2H3
InChIKeyRQPUBJUISREGPM-UHFFFAOYSA-N
MW352.51 g/mol
LogP3.96
Rot. Bonds7

About 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole

2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole (PubChem CID 18778659) has the molecular formula C14H16N4OS3 and a molecular weight of 352.51 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole
PubChem CID18778659
Molecular FormulaC14H16N4OS3
Molecular Weight352.51 g/mol
Exact Mass352.05
IUPAC Name2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole
SMILESCOCCCn1c(Sc2nc(C)cs2)nnc1-c1cccs1
InChIInChI=1S/C14H16N4OS3/c1-10-9-21-14(15-10)22-13-17-16-12(11-5-3-8-20-11)18(13)6-4-7-19-2/h3,5,8-9H,4,6-7H2,1-2H3
InChIKeyRQPUBJUISREGPM-UHFFFAOYSA-N
XLogP3.96
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole (CID 18778659) is 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole is COCCCn1c(Sc2nc(C)cs2)nnc1-c1cccs1.
What is the InChIKey of 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole?
The InChIKey is RQPUBJUISREGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS3/c1-10-9-21-14(15-10)22-13-17-16-12(11-5-3-8-20-11)18(13)6-4-7-19-2/h3,5,8-9H,4,6-7H2,1-2H3.
What are the key properties of 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole?
2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole has a molecular weight of 352.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 18778659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).