3-dodecylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole

C17H33N3S — CID 23397140

IUPAC3-dodecylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole
SMILESCCCCCCCCCCCCSc1n[nH]c(C(C)C)n1
InChIInChI=1S/C17H33N3S/c1-4-5-6-7-8-9-10-11-12-13-14-21-17-18-16(15(2)3)19-20-17/h15H,4-14H2,1-3H3,(H,18,19,20)
InChIKeyXBUZBBASKQHKIV-UHFFFAOYSA-N
MW311.54 g/mol
LogP5.94
Rot. Bonds13

About 3-dodecylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole

3-dodecylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 23397140) has the molecular formula C17H33N3S and a molecular weight of 311.54 g/mol. Its IUPAC name is 3-dodecylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-dodecylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID23397140
Molecular FormulaC17H33N3S
Molecular Weight311.54 g/mol
Exact Mass311.24
IUPAC Name3-dodecylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole
SMILESCCCCCCCCCCCCSc1n[nH]c(C(C)C)n1
InChIInChI=1S/C17H33N3S/c1-4-5-6-7-8-9-10-11-12-13-14-21-17-18-16(15(2)3)19-20-17/h15H,4-14H2,1-3H3,(H,18,19,20)
InChIKeyXBUZBBASKQHKIV-UHFFFAOYSA-N
XLogP5.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.54
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-dodecylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-dodecylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole (CID 23397140) is 3-dodecylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-dodecylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-dodecylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole is CCCCCCCCCCCCSc1n[nH]c(C(C)C)n1.
What is the InChIKey of 3-dodecylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is XBUZBBASKQHKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3S/c1-4-5-6-7-8-9-10-11-12-13-14-21-17-18-16(15(2)3)19-20-17/h15H,4-14H2,1-3H3,(H,18,19,20).
What are the key properties of 3-dodecylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole?
3-dodecylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 311.54 g/mol, XLogP of 5.94, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 23397140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).