12-(1H-1,2,4-triazol-5-ylsulfanyl)dodecan-1-amine

C14H28N4S — CID 123805618

IUPAC12-(1H-1,2,4-triazol-5-ylsulfanyl)dodecan-1-amine
SMILESNCCCCCCCCCCCCSc1ncn[nH]1
InChIInChI=1S/C14H28N4S/c15-11-9-7-5-3-1-2-4-6-8-10-12-19-14-16-13-17-18-14/h13H,1-12,15H2,(H,16,17,18)
InChIKeyBJMSVTQKFIVVJW-UHFFFAOYSA-N
MW284.47 g/mol
LogP3.76
Rot. Bonds13

About 12-(1H-1,2,4-triazol-5-ylsulfanyl)dodecan-1-amine

12-(1H-1,2,4-triazol-5-ylsulfanyl)dodecan-1-amine (PubChem CID 123805618) has the molecular formula C14H28N4S and a molecular weight of 284.47 g/mol. Its IUPAC name is 12-(1H-1,2,4-triazol-5-ylsulfanyl)dodecan-1-amine.

Molecular Properties

Compound Name12-(1H-1,2,4-triazol-5-ylsulfanyl)dodecan-1-amine
PubChem CID123805618
Molecular FormulaC14H28N4S
Molecular Weight284.47 g/mol
Exact Mass284.20
IUPAC Name12-(1H-1,2,4-triazol-5-ylsulfanyl)dodecan-1-amine
SMILESNCCCCCCCCCCCCSc1ncn[nH]1
InChIInChI=1S/C14H28N4S/c15-11-9-7-5-3-1-2-4-6-8-10-12-19-14-16-13-17-18-14/h13H,1-12,15H2,(H,16,17,18)
InChIKeyBJMSVTQKFIVVJW-UHFFFAOYSA-N
XLogP3.76
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 12-(1H-1,2,4-triazol-5-ylsulfanyl)dodecan-1-amine?
The IUPAC name of 12-(1H-1,2,4-triazol-5-ylsulfanyl)dodecan-1-amine (CID 123805618) is 12-(1H-1,2,4-triazol-5-ylsulfanyl)dodecan-1-amine.
What is the SMILES notation for 12-(1H-1,2,4-triazol-5-ylsulfanyl)dodecan-1-amine?
The canonical SMILES for 12-(1H-1,2,4-triazol-5-ylsulfanyl)dodecan-1-amine is NCCCCCCCCCCCCSc1ncn[nH]1.
What is the InChIKey of 12-(1H-1,2,4-triazol-5-ylsulfanyl)dodecan-1-amine?
The InChIKey is BJMSVTQKFIVVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4S/c15-11-9-7-5-3-1-2-4-6-8-10-12-19-14-16-13-17-18-14/h13H,1-12,15H2,(H,16,17,18).
What are the key properties of 12-(1H-1,2,4-triazol-5-ylsulfanyl)dodecan-1-amine?
12-(1H-1,2,4-triazol-5-ylsulfanyl)dodecan-1-amine has a molecular weight of 284.47 g/mol, XLogP of 3.76, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1H-1,2,4-triazol-5-ylsulfanyl)dodecan-1-amine is sourced from PubChem (CID 123805618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).