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

C12H22N4OS2 — CID 50970316

IUPACN-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,4-dithiepan-6-amine
SMILESCOCCn1cnnc1CN(C)C1CSCCSC1
InChIInChI=1S/C12H22N4OS2/c1-15(11-8-18-5-6-19-9-11)7-12-14-13-10-16(12)3-4-17-2/h10-11H,3-9H2,1-2H3
InChIKeyMJSVZRBVIBFHBP-UHFFFAOYSA-N
MW302.47 g/mol
LogP1.20
Rot. Bonds6

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

N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,4-dithiepan-6-amine (PubChem CID 50970316) has the molecular formula C12H22N4OS2 and a molecular weight of 302.47 g/mol. Its IUPAC name is N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,4-dithiepan-6-amine
PubChem CID50970316
Molecular FormulaC12H22N4OS2
Molecular Weight302.47 g/mol
Exact Mass302.12
IUPAC NameN-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,4-dithiepan-6-amine
SMILESCOCCn1cnnc1CN(C)C1CSCCSC1
InChIInChI=1S/C12H22N4OS2/c1-15(11-8-18-5-6-19-9-11)7-12-14-13-10-16(12)3-4-17-2/h10-11H,3-9H2,1-2H3
InChIKeyMJSVZRBVIBFHBP-UHFFFAOYSA-N
XLogP1.20
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,4-dithiepan-6-amine?
The IUPAC name of N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,4-dithiepan-6-amine (CID 50970316) is N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,4-dithiepan-6-amine.
What is the SMILES notation for N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,4-dithiepan-6-amine?
The canonical SMILES for N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,4-dithiepan-6-amine is COCCn1cnnc1CN(C)C1CSCCSC1.
What is the InChIKey of N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,4-dithiepan-6-amine?
The InChIKey is MJSVZRBVIBFHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS2/c1-15(11-8-18-5-6-19-9-11)7-12-14-13-10-16(12)3-4-17-2/h10-11H,3-9H2,1-2H3.
What are the key properties of N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,4-dithiepan-6-amine?
N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,4-dithiepan-6-amine has a molecular weight of 302.47 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,4-dithiepan-6-amine is sourced from PubChem (CID 50970316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).