N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine

C10H18N4S2 — CID 50985386

IUPACN-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine
SMILESCc1nc(C(C)NC2CSCCSC2)n[nH]1
InChIInChI=1S/C10H18N4S2/c1-7(10-12-8(2)13-14-10)11-9-5-15-3-4-16-6-9/h7,9,11H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyNGUWZAWOSTZPJD-UHFFFAOYSA-N
MW258.42 g/mol
LogP1.61
Rot. Bonds3

About N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine

N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine (PubChem CID 50985386) has the molecular formula C10H18N4S2 and a molecular weight of 258.42 g/mol. Its IUPAC name is N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine
PubChem CID50985386
Molecular FormulaC10H18N4S2
Molecular Weight258.42 g/mol
Exact Mass258.10
IUPAC NameN-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine
SMILESCc1nc(C(C)NC2CSCCSC2)n[nH]1
InChIInChI=1S/C10H18N4S2/c1-7(10-12-8(2)13-14-10)11-9-5-15-3-4-16-6-9/h7,9,11H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyNGUWZAWOSTZPJD-UHFFFAOYSA-N
XLogP1.61
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.42
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine?
The IUPAC name of N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine (CID 50985386) is N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine.
What is the SMILES notation for N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine?
The canonical SMILES for N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine is Cc1nc(C(C)NC2CSCCSC2)n[nH]1.
What is the InChIKey of N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine?
The InChIKey is NGUWZAWOSTZPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S2/c1-7(10-12-8(2)13-14-10)11-9-5-15-3-4-16-6-9/h7,9,11H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine?
N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine has a molecular weight of 258.42 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine is sourced from PubChem (CID 50985386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).