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NTTBFQTZHKEVAO-UHFFFAOYSA-N

C18H12ClF3N6 — CID 142426983

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(-c2c(-c3ccc(Cl)cc3)nc(N)n3cnnc23)cc(C(F)(F)F)n1
InChIInChI=1S/C18H12ClF3N6/c1-9-6-11(7-13(25-9)18(20,21)22)14-15(10-2-4-12(19)5-3-10)26-17(23)28-8-24-27-16(14)28/h2-8H,1H3,(H2,23,26)
InChIKeyNTTBFQTZHKEVAO-UHFFFAOYSA-N
MW404.78 g/mol
LogP4.42
Rot. Bonds2

About NTTBFQTZHKEVAO-UHFFFAOYSA-N

NTTBFQTZHKEVAO-UHFFFAOYSA-N (PubChem CID 142426983) has the molecular formula C18H12ClF3N6 and a molecular weight of 404.78 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameNTTBFQTZHKEVAO-UHFFFAOYSA-N
PubChem CID142426983
Molecular FormulaC18H12ClF3N6
Molecular Weight404.78 g/mol
Exact Mass404.08
IUPAC Name7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(-c2c(-c3ccc(Cl)cc3)nc(N)n3cnnc23)cc(C(F)(F)F)n1
InChIInChI=1S/C18H12ClF3N6/c1-9-6-11(7-13(25-9)18(20,21)22)14-15(10-2-4-12(19)5-3-10)26-17(23)28-8-24-27-16(14)28/h2-8H,1H3,(H2,23,26)
InChIKeyNTTBFQTZHKEVAO-UHFFFAOYSA-N
XLogP4.42
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of NTTBFQTZHKEVAO-UHFFFAOYSA-N?
The IUPAC name of NTTBFQTZHKEVAO-UHFFFAOYSA-N (CID 142426983) is 7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for NTTBFQTZHKEVAO-UHFFFAOYSA-N?
The canonical SMILES for NTTBFQTZHKEVAO-UHFFFAOYSA-N is Cc1cc(-c2c(-c3ccc(Cl)cc3)nc(N)n3cnnc23)cc(C(F)(F)F)n1.
What is the InChIKey of NTTBFQTZHKEVAO-UHFFFAOYSA-N?
The InChIKey is NTTBFQTZHKEVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N6/c1-9-6-11(7-13(25-9)18(20,21)22)14-15(10-2-4-12(19)5-3-10)26-17(23)28-8-24-27-16(14)28/h2-8H,1H3,(H2,23,26).
What are the key properties of NTTBFQTZHKEVAO-UHFFFAOYSA-N?
NTTBFQTZHKEVAO-UHFFFAOYSA-N has a molecular weight of 404.78 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for NTTBFQTZHKEVAO-UHFFFAOYSA-N is sourced from PubChem (CID 142426983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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