4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione

C10H20N4OS — CID 81061862

IUPAC4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N(C)CCOC(C)C)n[nH]c1=S
InChIInChI=1S/C10H20N4OS/c1-5-14-9(11-12-10(14)16)13(4)6-7-15-8(2)3/h8H,5-7H2,1-4H3,(H,12,16)
InChIKeyMPXMYGGXTLJZJP-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.82
Rot. Bonds6

About 4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione

4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 81061862) has the molecular formula C10H20N4OS and a molecular weight of 244.36 g/mol. Its IUPAC name is 4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID81061862
Molecular FormulaC10H20N4OS
Molecular Weight244.36 g/mol
Exact Mass244.14
IUPAC Name4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N(C)CCOC(C)C)n[nH]c1=S
InChIInChI=1S/C10H20N4OS/c1-5-14-9(11-12-10(14)16)13(4)6-7-15-8(2)3/h8H,5-7H2,1-4H3,(H,12,16)
InChIKeyMPXMYGGXTLJZJP-UHFFFAOYSA-N
XLogP1.82
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-5-morpholin-4-yl-4H-1,2,4-triazole-3-thiol
CID 4962612
4-isobutyl-5-morpholin-4-yl-4H-1,2,4-triazole-3-thiol
CID 4962613
3-(dimethylamino)-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione
CID 16767829
3-(diethylamino)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 16767903
3-morpholin-4-yl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 16768017
4-(2-methoxyethyl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione
CID 16768075
3-(dimethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
CID 16768173
3-(dimethylamino)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 16768185
3-(diethylamino)-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione
CID 16768237
3-(dimethylamino)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione
CID 16768326
4-butyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione
CID 16768331
3-morpholin-4-yl-4-propyl-1H-1,2,4-triazole-5-thione
CID 16768501

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione (CID 81061862) is 4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione is CCn1c(N(C)CCOC(C)C)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is MPXMYGGXTLJZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4OS/c1-5-14-9(11-12-10(14)16)13(4)6-7-15-8(2)3/h8H,5-7H2,1-4H3,(H,12,16).
What are the key properties of 4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 244.36 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 81061862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).