4-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-5-amine

C8H9ClN6S — CID 63538231

IUPAC4-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-5-amine
SMILESCc1nnc(Sc2ncnc(Cl)c2N)n1C
InChIInChI=1S/C8H9ClN6S/c1-4-13-14-8(15(4)2)16-7-5(10)6(9)11-3-12-7/h3H,10H2,1-2H3
InChIKeyYZOXKJJBVJEWBY-UHFFFAOYSA-N
MW256.72 g/mol
LogP1.30
Rot. Bonds2

About 4-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-5-amine

4-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-5-amine (PubChem CID 63538231) has the molecular formula C8H9ClN6S and a molecular weight of 256.72 g/mol. Its IUPAC name is 4-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-5-amine.

Molecular Properties

Compound Name4-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-5-amine
PubChem CID63538231
Molecular FormulaC8H9ClN6S
Molecular Weight256.72 g/mol
Exact Mass256.03
IUPAC Name4-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-5-amine
SMILESCc1nnc(Sc2ncnc(Cl)c2N)n1C
InChIInChI=1S/C8H9ClN6S/c1-4-13-14-8(15(4)2)16-7-5(10)6(9)11-3-12-7/h3H,10H2,1-2H3
InChIKeyYZOXKJJBVJEWBY-UHFFFAOYSA-N
XLogP1.30
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.72
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-5-amine?
The IUPAC name of 4-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-5-amine (CID 63538231) is 4-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-5-amine.
What is the SMILES notation for 4-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-5-amine?
The canonical SMILES for 4-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-5-amine is Cc1nnc(Sc2ncnc(Cl)c2N)n1C.
What is the InChIKey of 4-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-5-amine?
The InChIKey is YZOXKJJBVJEWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN6S/c1-4-13-14-8(15(4)2)16-7-5(10)6(9)11-3-12-7/h3H,10H2,1-2H3.
What are the key properties of 4-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-5-amine?
4-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-5-amine has a molecular weight of 256.72 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-5-amine is sourced from PubChem (CID 63538231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).