[1-(cyclopropylmethyl)pyrazol-4-yl]-[5-iodo-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]triazol-4-yl]methanol

C16H26IN5O2S — CID 167278941

IUPAC[1-(cyclopropylmethyl)pyrazol-4-yl]-[5-iodo-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]triazol-4-yl]methanol
SMILESCS(C)(C)CCOCn1nc(I)c(C(O)c2cnn(CC3CC3)c2)n1
InChIInChI=1S/C16H26IN5O2S/c1-25(2,3)7-6-24-11-22-19-14(16(17)20-22)15(23)13-8-18-21(10-13)9-12-4-5-12/h8,10,12,15,23H,4-7,9,11H2,1-3H3
InChIKeyFDYSVFPZARULCE-UHFFFAOYSA-N
MW479.39 g/mol
LogP2.24
Rot. Bonds9

About [1-(cyclopropylmethyl)pyrazol-4-yl]-[5-iodo-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]triazol-4-yl]methanol

[1-(cyclopropylmethyl)pyrazol-4-yl]-[5-iodo-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]triazol-4-yl]methanol (PubChem CID 167278941) has the molecular formula C16H26IN5O2S and a molecular weight of 479.39 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)pyrazol-4-yl]-[5-iodo-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)pyrazol-4-yl]-[5-iodo-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]triazol-4-yl]methanol
PubChem CID167278941
Molecular FormulaC16H26IN5O2S
Molecular Weight479.39 g/mol
Exact Mass479.09
IUPAC Name[1-(cyclopropylmethyl)pyrazol-4-yl]-[5-iodo-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]triazol-4-yl]methanol
SMILESCS(C)(C)CCOCn1nc(I)c(C(O)c2cnn(CC3CC3)c2)n1
InChIInChI=1S/C16H26IN5O2S/c1-25(2,3)7-6-24-11-22-19-14(16(17)20-22)15(23)13-8-18-21(10-13)9-12-4-5-12/h8,10,12,15,23H,4-7,9,11H2,1-3H3
InChIKeyFDYSVFPZARULCE-UHFFFAOYSA-N
XLogP2.24
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)pyrazol-4-yl]-[5-iodo-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]triazol-4-yl]methanol?
The IUPAC name of [1-(cyclopropylmethyl)pyrazol-4-yl]-[5-iodo-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]triazol-4-yl]methanol (CID 167278941) is [1-(cyclopropylmethyl)pyrazol-4-yl]-[5-iodo-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-(cyclopropylmethyl)pyrazol-4-yl]-[5-iodo-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]triazol-4-yl]methanol?
The canonical SMILES for [1-(cyclopropylmethyl)pyrazol-4-yl]-[5-iodo-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]triazol-4-yl]methanol is CS(C)(C)CCOCn1nc(I)c(C(O)c2cnn(CC3CC3)c2)n1.
What is the InChIKey of [1-(cyclopropylmethyl)pyrazol-4-yl]-[5-iodo-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]triazol-4-yl]methanol?
The InChIKey is FDYSVFPZARULCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26IN5O2S/c1-25(2,3)7-6-24-11-22-19-14(16(17)20-22)15(23)13-8-18-21(10-13)9-12-4-5-12/h8,10,12,15,23H,4-7,9,11H2,1-3H3.
What are the key properties of [1-(cyclopropylmethyl)pyrazol-4-yl]-[5-iodo-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]triazol-4-yl]methanol?
[1-(cyclopropylmethyl)pyrazol-4-yl]-[5-iodo-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]triazol-4-yl]methanol has a molecular weight of 479.39 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)pyrazol-4-yl]-[5-iodo-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]triazol-4-yl]methanol is sourced from PubChem (CID 167278941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).