N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

C21H15ClFN5O2 — CID 10454996

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
SMILESFc1ccc(-c2n[nH]c(-c3cccnc3NCc3ccc4c(c3)OCO4)n2)cc1Cl
InChIInChI=1S/C21H15ClFN5O2/c22-15-9-13(4-5-16(15)23)19-26-21(28-27-19)14-2-1-7-24-20(14)25-10-12-3-6-17-18(8-12)30-11-29-17/h1-9H,10-11H2,(H,24,25)(H,26,27,28)
InChIKeyYTFWMFVPPQAOLH-UHFFFAOYSA-N
MW423.84 g/mol
LogP4.67
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine (PubChem CID 10454996) has the molecular formula C21H15ClFN5O2 and a molecular weight of 423.84 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
PubChem CID10454996
Molecular FormulaC21H15ClFN5O2
Molecular Weight423.84 g/mol
Exact Mass423.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
SMILESFc1ccc(-c2n[nH]c(-c3cccnc3NCc3ccc4c(c3)OCO4)n2)cc1Cl
InChIInChI=1S/C21H15ClFN5O2/c22-15-9-13(4-5-16(15)23)19-26-21(28-27-19)14-2-1-7-24-20(14)25-10-12-3-6-17-18(8-12)30-11-29-17/h1-9H,10-11H2,(H,24,25)(H,26,27,28)
InChIKeyYTFWMFVPPQAOLH-UHFFFAOYSA-N
XLogP4.67
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.84
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine (CID 10454996) is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine is Fc1ccc(-c2n[nH]c(-c3cccnc3NCc3ccc4c(c3)OCO4)n2)cc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
The InChIKey is YTFWMFVPPQAOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O2/c22-15-9-13(4-5-16(15)23)19-26-21(28-27-19)14-2-1-7-24-20(14)25-10-12-3-6-17-18(8-12)30-11-29-17/h1-9H,10-11H2,(H,24,25)(H,26,27,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine has a molecular weight of 423.84 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 10454996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).