5-chloro-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol

C16H20ClN5O — CID 166152938

IUPAC5-chloro-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
SMILESCc1nc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(Cl)cc1O
InChIInChI=1S/C16H20ClN5O/c1-10-15(13-6-5-11(17)8-14(13)23)20-21-16(18-10)19-12-4-3-7-22(2)9-12/h5-6,8,12,23H,3-4,7,9H2,1-2H3,(H,18,19,21)/t12-/m1/s1
InChIKeyZPMRUKBQXRUFHV-GFCCVEGCSA-N
MW333.82 g/mol
LogP2.71
Rot. Bonds3

About 5-chloro-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol

5-chloro-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol (PubChem CID 166152938) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 5-chloro-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name5-chloro-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
PubChem CID166152938
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name5-chloro-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
SMILESCc1nc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(Cl)cc1O
InChIInChI=1S/C16H20ClN5O/c1-10-15(13-6-5-11(17)8-14(13)23)20-21-16(18-10)19-12-4-3-7-22(2)9-12/h5-6,8,12,23H,3-4,7,9H2,1-2H3,(H,18,19,21)/t12-/m1/s1
InChIKeyZPMRUKBQXRUFHV-GFCCVEGCSA-N
XLogP2.71
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 5-chloro-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol (CID 166152938) is 5-chloro-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 5-chloro-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 5-chloro-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol is Cc1nc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(Cl)cc1O.
What is the InChIKey of 5-chloro-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
The InChIKey is ZPMRUKBQXRUFHV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20ClN5O/c1-10-15(13-6-5-11(17)8-14(13)23)20-21-16(18-10)19-12-4-3-7-22(2)9-12/h5-6,8,12,23H,3-4,7,9H2,1-2H3,(H,18,19,21)/t12-/m1/s1.
What are the key properties of 5-chloro-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
5-chloro-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol has a molecular weight of 333.82 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 166152938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).