2-[(3-chloro-2-methylanilino)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H18ClN5O — CID 50748863

IUPAC2-[(3-chloro-2-methylanilino)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(Cl)cccc1NCc1nc2nc(C(C)C)cc(=O)n2[nH]1
InChIInChI=1S/C16H18ClN5O/c1-9(2)13-7-15(23)22-16(19-13)20-14(21-22)8-18-12-6-4-5-11(17)10(12)3/h4-7,9,18H,8H2,1-3H3,(H,19,20,21)
InChIKeyBNPLDFGNMISNOE-UHFFFAOYSA-N
MW331.81 g/mol
LogP3.11
Rot. Bonds4

About 2-[(3-chloro-2-methylanilino)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(3-chloro-2-methylanilino)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 50748863) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylanilino)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(3-chloro-2-methylanilino)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID50748863
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC Name2-[(3-chloro-2-methylanilino)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(Cl)cccc1NCc1nc2nc(C(C)C)cc(=O)n2[nH]1
InChIInChI=1S/C16H18ClN5O/c1-9(2)13-7-15(23)22-16(19-13)20-14(21-22)8-18-12-6-4-5-11(17)10(12)3/h4-7,9,18H,8H2,1-3H3,(H,19,20,21)
InChIKeyBNPLDFGNMISNOE-UHFFFAOYSA-N
XLogP3.11
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylanilino)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(3-chloro-2-methylanilino)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 50748863) is 2-[(3-chloro-2-methylanilino)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(3-chloro-2-methylanilino)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(3-chloro-2-methylanilino)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1c(Cl)cccc1NCc1nc2nc(C(C)C)cc(=O)n2[nH]1.
What is the InChIKey of 2-[(3-chloro-2-methylanilino)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BNPLDFGNMISNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O/c1-9(2)13-7-15(23)22-16(19-13)20-14(21-22)8-18-12-6-4-5-11(17)10(12)3/h4-7,9,18H,8H2,1-3H3,(H,19,20,21).
What are the key properties of 2-[(3-chloro-2-methylanilino)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(3-chloro-2-methylanilino)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 331.81 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylanilino)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 50748863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).