3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline

C18H17N7 — CID 78893950

IUPAC3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1nc(-c2cccc(NCc3cn[nH]c3-c3cccnc3)c2)n[nH]1
InChIInChI=1S/C18H17N7/c1-12-22-18(25-23-12)13-4-2-6-16(8-13)20-10-15-11-21-24-17(15)14-5-3-7-19-9-14/h2-9,11,20H,10H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyVSWIVJFCIKIQLT-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.18
Rot. Bonds5

About 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline

3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 78893950) has the molecular formula C18H17N7 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID78893950
Molecular FormulaC18H17N7
Molecular Weight331.38 g/mol
Exact Mass331.15
IUPAC Name3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1nc(-c2cccc(NCc3cn[nH]c3-c3cccnc3)c2)n[nH]1
InChIInChI=1S/C18H17N7/c1-12-22-18(25-23-12)13-4-2-6-16(8-13)20-10-15-11-21-24-17(15)14-5-3-7-19-9-14/h2-9,11,20H,10H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyVSWIVJFCIKIQLT-UHFFFAOYSA-N
XLogP3.18
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline (CID 78893950) is 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline is Cc1nc(-c2cccc(NCc3cn[nH]c3-c3cccnc3)c2)n[nH]1.
What is the InChIKey of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is VSWIVJFCIKIQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7/c1-12-22-18(25-23-12)13-4-2-6-16(8-13)20-10-15-11-21-24-17(15)14-5-3-7-19-9-14/h2-9,11,20H,10H2,1H3,(H,21,24)(H,22,23,25).
What are the key properties of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline?
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 331.38 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 78893950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).