N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]thian-4-amine

C12H22N4OS — CID 50978615

IUPACN-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]thian-4-amine
SMILESCOCCn1cnnc1C(C)NC1CCSCC1
InChIInChI=1S/C12H22N4OS/c1-10(14-11-3-7-18-8-4-11)12-15-13-9-16(12)5-6-17-2/h9-11,14H,3-8H2,1-2H3
InChIKeyGXQNGAKRFRWORN-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.47
Rot. Bonds6

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

N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]thian-4-amine (PubChem CID 50978615) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]thian-4-amine.

Molecular Properties

Compound NameN-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]thian-4-amine
PubChem CID50978615
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC NameN-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]thian-4-amine
SMILESCOCCn1cnnc1C(C)NC1CCSCC1
InChIInChI=1S/C12H22N4OS/c1-10(14-11-3-7-18-8-4-11)12-15-13-9-16(12)5-6-17-2/h9-11,14H,3-8H2,1-2H3
InChIKeyGXQNGAKRFRWORN-UHFFFAOYSA-N
XLogP1.47
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(methoxymethyl)-N-(thian-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 71915728
N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]tetrahydro-2H-thiopyran-4-amine
CID 50950981
N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]tetrahydro-2H-thiopyran-4-amine
CID 50971482
4-[(4-Methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]morpholin-4-ium
CID 2201243
3-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 43702899
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiolan-3-amine
CID 43703024
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine
CID 43703331
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine
CID 43703332
N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,4-dithiepan-6-amine
CID 50970316
1-(4-methyl-1,2,4-triazol-3-yl)-N-(2-morpholin-4-ylethyl)ethanamine
CID 55037786
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine
CID 60761639
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine
CID 61004554

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]thian-4-amine?
The IUPAC name of N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]thian-4-amine (CID 50978615) is N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]thian-4-amine.
What is the SMILES notation for N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]thian-4-amine?
The canonical SMILES for N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]thian-4-amine is COCCn1cnnc1C(C)NC1CCSCC1.
What is the InChIKey of N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]thian-4-amine?
The InChIKey is GXQNGAKRFRWORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-10(14-11-3-7-18-8-4-11)12-15-13-9-16(12)5-6-17-2/h9-11,14H,3-8H2,1-2H3.
What are the key properties of N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]thian-4-amine?
N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]thian-4-amine has a molecular weight of 270.40 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]thian-4-amine is sourced from PubChem (CID 50978615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).