5-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine

C8H9ClN6 — CID 102975953

IUPAC5-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
SMILESCC(Nc1ncncc1Cl)c1ncn[nH]1
InChIInChI=1S/C8H9ClN6/c1-5(7-12-4-13-15-7)14-8-6(9)2-10-3-11-8/h2-5H,1H3,(H,10,11,14)(H,12,13,15)
InChIKeyKHWHBAUKPHUNHM-UHFFFAOYSA-N
MW224.66 g/mol
LogP1.42
Rot. Bonds3

About 5-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine

5-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine (PubChem CID 102975953) has the molecular formula C8H9ClN6 and a molecular weight of 224.66 g/mol. Its IUPAC name is 5-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
PubChem CID102975953
Molecular FormulaC8H9ClN6
Molecular Weight224.66 g/mol
Exact Mass224.06
IUPAC Name5-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
SMILESCC(Nc1ncncc1Cl)c1ncn[nH]1
InChIInChI=1S/C8H9ClN6/c1-5(7-12-4-13-15-7)14-8-6(9)2-10-3-11-8/h2-5H,1H3,(H,10,11,14)(H,12,13,15)
InChIKeyKHWHBAUKPHUNHM-UHFFFAOYSA-N
XLogP1.42
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.66
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 106282806
3-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 103886344
5-chloro-N-(4-methylpentan-2-yl)pyrimidin-4-amine
CID 105369165
5-chloro-N-(1-methoxybutan-2-yl)pyrimidin-4-amine
CID 105369448
5-chloro-N-(4-methoxybutan-2-yl)pyrimidin-4-amine
CID 105369462
3-bromo-5-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 106282907
4-chloro-2-methyl-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrimidine-5-carbaldehyde
CID 114168046
ethyl (2S,3R)-3-[(5-chloropyrimidin-4-yl)amino]-2-methylbutanoate
CID 100662469
1-N-(5-chloropyrimidin-4-yl)propane-1,2-diamine
CID 105369964
6-chloro-2-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
CID 106282777
6-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-5-methyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
CID 167907383
N'-(5-chloropyrimidin-4-yl)-N-ethylpropane-1,3-diamine
CID 105369876

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine (CID 102975953) is 5-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine is CC(Nc1ncncc1Cl)c1ncn[nH]1.
What is the InChIKey of 5-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine?
The InChIKey is KHWHBAUKPHUNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN6/c1-5(7-12-4-13-15-7)14-8-6(9)2-10-3-11-8/h2-5H,1H3,(H,10,11,14)(H,12,13,15).
What are the key properties of 5-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine?
5-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine has a molecular weight of 224.66 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 102975953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).