5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine

C8H9ClN6S — CID 80884924

IUPAC5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine
SMILESCCNc1ncc(Cl)c(Sc2ncn[nH]2)n1
InChIInChI=1S/C8H9ClN6S/c1-2-10-7-11-3-5(9)6(14-7)16-8-12-4-13-15-8/h3-4H,2H2,1H3,(H,10,11,14)(H,12,13,15)
InChIKeyOBEZFTJFLGGZST-UHFFFAOYSA-N
MW256.72 g/mol
LogP1.83
Rot. Bonds4

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

5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine (PubChem CID 80884924) has the molecular formula C8H9ClN6S and a molecular weight of 256.72 g/mol. Its IUPAC name is 5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine
PubChem CID80884924
Molecular FormulaC8H9ClN6S
Molecular Weight256.72 g/mol
Exact Mass256.03
IUPAC Name5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine
SMILESCCNc1ncc(Cl)c(Sc2ncn[nH]2)n1
InChIInChI=1S/C8H9ClN6S/c1-2-10-7-11-3-5(9)6(14-7)16-8-12-4-13-15-8/h3-4H,2H2,1H3,(H,10,11,14)(H,12,13,15)
InChIKeyOBEZFTJFLGGZST-UHFFFAOYSA-N
XLogP1.83
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.72
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-ethyl-4-(1H-imidazol-2-ylsulfanyl)pyrimidin-2-amine
CID 107784969
5-chloro-4-[(5-chloro-2-pyridinyl)sulfanyl]-N-ethylpyrimidin-2-amine
CID 80890456
5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine
CID 107765527
5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine
CID 80883945
5-chloro-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine
CID 80769890
5-chloro-4-[(4-chlorophenyl)methylsulfanyl]-N-ethylpyrimidin-2-amine
CID 114793007
3-[5-chloro-2-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80894566
N-ethyl-1H-1,2,4-triazol-5-amine
CID 55284153
N-propyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)quinazolin-2-amine
CID 80885003
5-chloro-N-ethyl-4-(furan-2-ylmethylsulfanyl)pyrimidin-2-amine
CID 80893486
5-bromo-N-ethyl-4-(1H-imidazol-2-ylsulfanyl)pyrimidin-2-amine
CID 107784857
5-chloro-2-N-ethyl-4-N-(3-ethylpentan-2-yl)pyrimidine-2,4-diamine
CID 80846037

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine (CID 80884924) is 5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine is CCNc1ncc(Cl)c(Sc2ncn[nH]2)n1.
What is the InChIKey of 5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine?
The InChIKey is OBEZFTJFLGGZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN6S/c1-2-10-7-11-3-5(9)6(14-7)16-8-12-4-13-15-8/h3-4H,2H2,1H3,(H,10,11,14)(H,12,13,15).
What are the key properties of 5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine?
5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine has a molecular weight of 256.72 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-ethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine is sourced from PubChem (CID 80884924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).