(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine

C11H16N4S — CID 81409230

IUPAC(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine
SMILESCc1nnc(CN[C@@H](C)c2cccs2)n1C
InChIInChI=1S/C11H16N4S/c1-8(10-5-4-6-16-10)12-7-11-14-13-9(2)15(11)3/h4-6,8,12H,7H2,1-3H3/t8-/m0/s1
InChIKeyGVJHRJLYYYGIPK-QMMMGPOBSA-N
MW236.34 g/mol
LogP2.04
Rot. Bonds4

About (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine

(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine (PubChem CID 81409230) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine
PubChem CID81409230
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC Name(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine
SMILESCc1nnc(CN[C@@H](C)c2cccs2)n1C
InChIInChI=1S/C11H16N4S/c1-8(10-5-4-6-16-10)12-7-11-14-13-9(2)15(11)3/h4-6,8,12H,7H2,1-3H3/t8-/m0/s1
InChIKeyGVJHRJLYYYGIPK-QMMMGPOBSA-N
XLogP2.04
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-yl)ethanamine
CID 43535659
(1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 81383502
N-[(2-methyltetrazol-5-yl)methyl]-1-thiophen-2-ylethanamine
CID 107042155
(1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 81352643
(1R)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-thiophen-2-ylethanamine
CID 102677243
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-3-ylethanamine
CID 43524835
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 115709775
(1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-thiophen-2-ylethanamine
CID 81408386
(1R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 81408199
(1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398244
(1S)-1-thiophen-2-yl-N-(thiophen-2-ylmethyl)ethanamine
CID 28668621
(1R)-N-[(2-methylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 81399075

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine (CID 81409230) is (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine is Cc1nnc(CN[C@@H](C)c2cccs2)n1C.
What is the InChIKey of (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine?
The InChIKey is GVJHRJLYYYGIPK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N4S/c1-8(10-5-4-6-16-10)12-7-11-14-13-9(2)15(11)3/h4-6,8,12H,7H2,1-3H3/t8-/m0/s1.
What are the key properties of (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine?
(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine has a molecular weight of 236.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 81409230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).