8-chloro-5,7-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine

C16H19ClN8 — CID 165415005

IUPAC8-chloro-5,7-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCc1nc(C)n2nc(/C=C/c3nc(N4CCCC4)nn3C)nc2c1Cl
InChIInChI=1S/C16H19ClN8/c1-10-14(17)15-19-12(21-25(15)11(2)18-10)6-7-13-20-16(22-23(13)3)24-8-4-5-9-24/h6-7H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyYIGODYUNBOKKRW-VOTSOKGWSA-N
MW358.84 g/mol
LogP2.29
Rot. Bonds3

About 8-chloro-5,7-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine

8-chloro-5,7-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 165415005) has the molecular formula C16H19ClN8 and a molecular weight of 358.84 g/mol. Its IUPAC name is 8-chloro-5,7-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name8-chloro-5,7-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID165415005
Molecular FormulaC16H19ClN8
Molecular Weight358.84 g/mol
Exact Mass358.14
IUPAC Name8-chloro-5,7-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCc1nc(C)n2nc(/C=C/c3nc(N4CCCC4)nn3C)nc2c1Cl
InChIInChI=1S/C16H19ClN8/c1-10-14(17)15-19-12(21-25(15)11(2)18-10)6-7-13-20-16(22-23(13)3)24-8-4-5-9-24/h6-7H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyYIGODYUNBOKKRW-VOTSOKGWSA-N
XLogP2.29
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5,7-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of 8-chloro-5,7-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine (CID 165415005) is 8-chloro-5,7-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for 8-chloro-5,7-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for 8-chloro-5,7-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine is Cc1nc(C)n2nc(/C=C/c3nc(N4CCCC4)nn3C)nc2c1Cl.
What is the InChIKey of 8-chloro-5,7-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is YIGODYUNBOKKRW-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H19ClN8/c1-10-14(17)15-19-12(21-25(15)11(2)18-10)6-7-13-20-16(22-23(13)3)24-8-4-5-9-24/h6-7H,4-5,8-9H2,1-3H3/b7-6+.
What are the key properties of 8-chloro-5,7-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine?
8-chloro-5,7-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine has a molecular weight of 358.84 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5,7-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 165415005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).