1,1-bis(butylsulfanyl)-N-(2H-triazol-4-ylmethyl)propan-1-amine

C14H28N4S2 — CID 87429445

IUPAC1,1-bis(butylsulfanyl)-N-(2H-triazol-4-ylmethyl)propan-1-amine
SMILESCCCCSC(CC)(NCc1cn[nH]n1)SCCCC
InChIInChI=1S/C14H28N4S2/c1-4-7-9-19-14(6-3,20-10-8-5-2)15-11-13-12-16-18-17-13/h12,15H,4-11H2,1-3H3,(H,16,17,18)
InChIKeyHHOWLFFWKIFBFC-UHFFFAOYSA-N
MW316.54 g/mol
LogP4.02
Rot. Bonds12

About 1,1-bis(butylsulfanyl)-N-(2H-triazol-4-ylmethyl)propan-1-amine

1,1-bis(butylsulfanyl)-N-(2H-triazol-4-ylmethyl)propan-1-amine (PubChem CID 87429445) has the molecular formula C14H28N4S2 and a molecular weight of 316.54 g/mol. Its IUPAC name is 1,1-bis(butylsulfanyl)-N-(2H-triazol-4-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name1,1-bis(butylsulfanyl)-N-(2H-triazol-4-ylmethyl)propan-1-amine
PubChem CID87429445
Molecular FormulaC14H28N4S2
Molecular Weight316.54 g/mol
Exact Mass316.18
IUPAC Name1,1-bis(butylsulfanyl)-N-(2H-triazol-4-ylmethyl)propan-1-amine
SMILESCCCCSC(CC)(NCc1cn[nH]n1)SCCCC
InChIInChI=1S/C14H28N4S2/c1-4-7-9-19-14(6-3,20-10-8-5-2)15-11-13-12-16-18-17-13/h12,15H,4-11H2,1-3H3,(H,16,17,18)
InChIKeyHHOWLFFWKIFBFC-UHFFFAOYSA-N
XLogP4.02
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(butylsulfanyl)-N-(2H-triazol-4-ylmethyl)propan-1-amine?
The IUPAC name of 1,1-bis(butylsulfanyl)-N-(2H-triazol-4-ylmethyl)propan-1-amine (CID 87429445) is 1,1-bis(butylsulfanyl)-N-(2H-triazol-4-ylmethyl)propan-1-amine.
What is the SMILES notation for 1,1-bis(butylsulfanyl)-N-(2H-triazol-4-ylmethyl)propan-1-amine?
The canonical SMILES for 1,1-bis(butylsulfanyl)-N-(2H-triazol-4-ylmethyl)propan-1-amine is CCCCSC(CC)(NCc1cn[nH]n1)SCCCC.
What is the InChIKey of 1,1-bis(butylsulfanyl)-N-(2H-triazol-4-ylmethyl)propan-1-amine?
The InChIKey is HHOWLFFWKIFBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4S2/c1-4-7-9-19-14(6-3,20-10-8-5-2)15-11-13-12-16-18-17-13/h12,15H,4-11H2,1-3H3,(H,16,17,18).
What are the key properties of 1,1-bis(butylsulfanyl)-N-(2H-triazol-4-ylmethyl)propan-1-amine?
1,1-bis(butylsulfanyl)-N-(2H-triazol-4-ylmethyl)propan-1-amine has a molecular weight of 316.54 g/mol, XLogP of 4.02, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(butylsulfanyl)-N-(2H-triazol-4-ylmethyl)propan-1-amine is sourced from PubChem (CID 87429445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).