N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine

C11H20N4S2 — CID 56703114

IUPACN-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine
SMILESCCn1cnnc1CCNC1CSCCSC1
InChIInChI=1S/C11H20N4S2/c1-2-15-9-13-14-11(15)3-4-12-10-7-16-5-6-17-8-10/h9-10,12H,2-8H2,1H3
InChIKeyAGWDVPZJZNPVTM-UHFFFAOYSA-N
MW272.44 g/mol
LogP1.28
Rot. Bonds5

About N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine

N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine (PubChem CID 56703114) has the molecular formula C11H20N4S2 and a molecular weight of 272.44 g/mol. Its IUPAC name is N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine
PubChem CID56703114
Molecular FormulaC11H20N4S2
Molecular Weight272.44 g/mol
Exact Mass272.11
IUPAC NameN-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine
SMILESCCn1cnnc1CCNC1CSCCSC1
InChIInChI=1S/C11H20N4S2/c1-2-15-9-13-14-11(15)3-4-12-10-7-16-5-6-17-8-10/h9-10,12H,2-8H2,1H3
InChIKeyAGWDVPZJZNPVTM-UHFFFAOYSA-N
XLogP1.28
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine?
The IUPAC name of N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine (CID 56703114) is N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine.
What is the SMILES notation for N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine?
The canonical SMILES for N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine is CCn1cnnc1CCNC1CSCCSC1.
What is the InChIKey of N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine?
The InChIKey is AGWDVPZJZNPVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S2/c1-2-15-9-13-14-11(15)3-4-12-10-7-16-5-6-17-8-10/h9-10,12H,2-8H2,1H3.
What are the key properties of N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine?
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine has a molecular weight of 272.44 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine is sourced from PubChem (CID 56703114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).