N-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-2-[2-(fluoromethyl)phenyl]quinazolin-4-amine

C21H19FN6 — CID 70839731

IUPACN-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-2-[2-(fluoromethyl)phenyl]quinazolin-4-amine
SMILESFCc1ccccc1-c1nc(Nc2n[nH]c(CC3CC3)n2)c2ccccc2n1
InChIInChI=1S/C21H19FN6/c22-12-14-5-1-2-6-15(14)19-23-17-8-4-3-7-16(17)20(25-19)26-21-24-18(27-28-21)11-13-9-10-13/h1-8,13H,9-12H2,(H2,23,24,25,26,27,28)
InChIKeyULAAKGSLGVBLGA-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.58
Rot. Bonds6

About N-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-2-[2-(fluoromethyl)phenyl]quinazolin-4-amine

N-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-2-[2-(fluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 70839731) has the molecular formula C21H19FN6 and a molecular weight of 374.42 g/mol. Its IUPAC name is N-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-2-[2-(fluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-2-[2-(fluoromethyl)phenyl]quinazolin-4-amine
PubChem CID70839731
Molecular FormulaC21H19FN6
Molecular Weight374.42 g/mol
Exact Mass374.17
IUPAC NameN-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-2-[2-(fluoromethyl)phenyl]quinazolin-4-amine
SMILESFCc1ccccc1-c1nc(Nc2n[nH]c(CC3CC3)n2)c2ccccc2n1
InChIInChI=1S/C21H19FN6/c22-12-14-5-1-2-6-15(14)19-23-17-8-4-3-7-16(17)20(25-19)26-21-24-18(27-28-21)11-13-9-10-13/h1-8,13H,9-12H2,(H2,23,24,25,26,27,28)
InChIKeyULAAKGSLGVBLGA-UHFFFAOYSA-N
XLogP4.58
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-2-[2-(fluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-2-[2-(fluoromethyl)phenyl]quinazolin-4-amine (CID 70839731) is N-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-2-[2-(fluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-2-[2-(fluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-2-[2-(fluoromethyl)phenyl]quinazolin-4-amine is FCc1ccccc1-c1nc(Nc2n[nH]c(CC3CC3)n2)c2ccccc2n1.
What is the InChIKey of N-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-2-[2-(fluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is ULAAKGSLGVBLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6/c22-12-14-5-1-2-6-15(14)19-23-17-8-4-3-7-16(17)20(25-19)26-21-24-18(27-28-21)11-13-9-10-13/h1-8,13H,9-12H2,(H2,23,24,25,26,27,28).
What are the key properties of N-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-2-[2-(fluoromethyl)phenyl]quinazolin-4-amine?
N-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-2-[2-(fluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 374.42 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]-2-[2-(fluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 70839731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).