1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethylethanamine

C14H20N4S — CID 63533066

IUPAC1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Sc2nnc(C)n2C)cc1
InChIInChI=1S/C14H20N4S/c1-5-15-10(2)12-6-8-13(9-7-12)19-14-17-16-11(3)18(14)4/h6-10,15H,5H2,1-4H3
InChIKeyMAKCMNAJKQUNIB-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.95
Rot. Bonds5

About 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethylethanamine

1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethylethanamine (PubChem CID 63533066) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethylethanamine
PubChem CID63533066
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Sc2nnc(C)n2C)cc1
InChIInChI=1S/C14H20N4S/c1-5-15-10(2)12-6-8-13(9-7-12)19-14-17-16-11(3)18(14)4/h6-10,15H,5H2,1-4H3
InChIKeyMAKCMNAJKQUNIB-UHFFFAOYSA-N
XLogP2.95
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethylethanamine (CID 63533066) is 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethylethanamine is CCNC(C)c1ccc(Sc2nnc(C)n2C)cc1.
What is the InChIKey of 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethylethanamine?
The InChIKey is MAKCMNAJKQUNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-5-15-10(2)12-6-8-13(9-7-12)19-14-17-16-11(3)18(14)4/h6-10,15H,5H2,1-4H3.
What are the key properties of 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethylethanamine?
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethylethanamine has a molecular weight of 276.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethylethanamine is sourced from PubChem (CID 63533066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).