N-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

C14H14ClN5O2S — CID 590589

IUPACN-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
SMILESCc1cc(C)n2nc(S(=O)(=O)NCc3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C14H14ClN5O2S/c1-9-7-10(2)20-13(17-9)18-14(19-20)23(21,22)16-8-11-3-5-12(15)6-4-11/h3-7,16H,8H2,1-2H3
InChIKeyBFXBSLZYEBWVHB-UHFFFAOYSA-N
MW351.82 g/mol
LogP1.87
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

N-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide (PubChem CID 590589) has the molecular formula C14H14ClN5O2S and a molecular weight of 351.82 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
PubChem CID590589
Molecular FormulaC14H14ClN5O2S
Molecular Weight351.82 g/mol
Exact Mass351.06
IUPAC NameN-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
SMILESCc1cc(C)n2nc(S(=O)(=O)NCc3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C14H14ClN5O2S/c1-9-7-10(2)20-13(17-9)18-14(19-20)23(21,22)16-8-11-3-5-12(15)6-4-11/h3-7,16H,8H2,1-2H3
InChIKeyBFXBSLZYEBWVHB-UHFFFAOYSA-N
XLogP1.87
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.82
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide (CID 590589) is N-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide is Cc1cc(C)n2nc(S(=O)(=O)NCc3ccc(Cl)cc3)nc2n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The InChIKey is BFXBSLZYEBWVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O2S/c1-9-7-10(2)20-13(17-9)18-14(19-20)23(21,22)16-8-11-3-5-12(15)6-4-11/h3-7,16H,8H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
N-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide has a molecular weight of 351.82 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide is sourced from PubChem (CID 590589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).