2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol

C16H20ClN7O — CID 68646189

IUPAC2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(Nc2ccc(Cl)cc2)c2nnn(CC)c2n1
InChIInChI=1S/C16H20ClN7O/c1-3-11(9-25)19-16-20-14(18-12-7-5-10(17)6-8-12)13-15(21-16)24(4-2)23-22-13/h5-8,11,25H,3-4,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyHBURQAXWFRKRPR-UHFFFAOYSA-N
MW361.84 g/mol
LogP2.82
Rot. Bonds7

About 2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol

2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol (PubChem CID 68646189) has the molecular formula C16H20ClN7O and a molecular weight of 361.84 g/mol. Its IUPAC name is 2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
PubChem CID68646189
Molecular FormulaC16H20ClN7O
Molecular Weight361.84 g/mol
Exact Mass361.14
IUPAC Name2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(Nc2ccc(Cl)cc2)c2nnn(CC)c2n1
InChIInChI=1S/C16H20ClN7O/c1-3-11(9-25)19-16-20-14(18-12-7-5-10(17)6-8-12)13-15(21-16)24(4-2)23-22-13/h5-8,11,25H,3-4,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyHBURQAXWFRKRPR-UHFFFAOYSA-N
XLogP2.82
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
The IUPAC name of 2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol (CID 68646189) is 2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol is CCC(CO)Nc1nc(Nc2ccc(Cl)cc2)c2nnn(CC)c2n1.
What is the InChIKey of 2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
The InChIKey is HBURQAXWFRKRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN7O/c1-3-11(9-25)19-16-20-14(18-12-7-5-10(17)6-8-12)13-15(21-16)24(4-2)23-22-13/h5-8,11,25H,3-4,9H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol has a molecular weight of 361.84 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol is sourced from PubChem (CID 68646189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).