5-[(1S)-1-aminoethyl]-1-pyrimidin-2-yl-1,2,4-triazol-3-amine

C8H11N7 — CID 155586710

IUPAC5-[(1S)-1-aminoethyl]-1-pyrimidin-2-yl-1,2,4-triazol-3-amine
SMILESC[C@H](N)c1nc(N)nn1-c1ncccn1
InChIInChI=1S/C8H11N7/c1-5(9)6-13-7(10)14-15(6)8-11-3-2-4-12-8/h2-5H,9H2,1H3,(H2,10,14)/t5-/m0/s1
InChIKeyITXKXXMDPWBKRO-YFKPBYRVSA-N
MW205.23 g/mol
LogP-0.34
Rot. Bonds2

About 5-[(1S)-1-aminoethyl]-1-pyrimidin-2-yl-1,2,4-triazol-3-amine

5-[(1S)-1-aminoethyl]-1-pyrimidin-2-yl-1,2,4-triazol-3-amine (PubChem CID 155586710) has the molecular formula C8H11N7 and a molecular weight of 205.23 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-1-pyrimidin-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-1-pyrimidin-2-yl-1,2,4-triazol-3-amine
PubChem CID155586710
Molecular FormulaC8H11N7
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Name5-[(1S)-1-aminoethyl]-1-pyrimidin-2-yl-1,2,4-triazol-3-amine
SMILESC[C@H](N)c1nc(N)nn1-c1ncccn1
InChIInChI=1S/C8H11N7/c1-5(9)6-13-7(10)14-15(6)8-11-3-2-4-12-8/h2-5H,9H2,1H3,(H2,10,14)/t5-/m0/s1
InChIKeyITXKXXMDPWBKRO-YFKPBYRVSA-N
XLogP-0.34
TPSA108.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 155586669
1-(5-bromo-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;hydrochloride
CID 174214461
5-(1-bromoethyl)-1-pyrimidin-2-yl-1,2,4-triazole-3-carbonitrile
CID 166567908
(1R)-1-pyrimidin-2-ylethanamine;hydrochloride
CID 146680703
azane;2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine
CID 175302032
1-(1-ethylimidazol-2-yl)ethanamine
CID 63970415
2-(5-chloro-3-methyl-1,2,4-triazol-1-yl)pyrimidine
CID 30032568
(1R)-1-(1-methylimidazol-2-yl)ethanamine
CID 42220137
5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-amine
CID 84731228
2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]pyrimidine
CID 66489504
N-[(1S)-1-[5-[methoxy(methyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]formamide
CID 156721570
[(1S)-1-[2-(5-chloropyrimidin-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azanium chloride
CID 177145740

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-1-pyrimidin-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(1S)-1-aminoethyl]-1-pyrimidin-2-yl-1,2,4-triazol-3-amine (CID 155586710) is 5-[(1S)-1-aminoethyl]-1-pyrimidin-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(1S)-1-aminoethyl]-1-pyrimidin-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-1-pyrimidin-2-yl-1,2,4-triazol-3-amine is C[C@H](N)c1nc(N)nn1-c1ncccn1.
What is the InChIKey of 5-[(1S)-1-aminoethyl]-1-pyrimidin-2-yl-1,2,4-triazol-3-amine?
The InChIKey is ITXKXXMDPWBKRO-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11N7/c1-5(9)6-13-7(10)14-15(6)8-11-3-2-4-12-8/h2-5H,9H2,1H3,(H2,10,14)/t5-/m0/s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-1-pyrimidin-2-yl-1,2,4-triazol-3-amine?
5-[(1S)-1-aminoethyl]-1-pyrimidin-2-yl-1,2,4-triazol-3-amine has a molecular weight of 205.23 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoethyl]-1-pyrimidin-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 155586710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).