3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-pyridin-3-ylpyrazin-2-amine;molecular hydrogen

C17H22N8 — CID 161413164

IUPAC3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-pyridin-3-ylpyrazin-2-amine;molecular hydrogen
SMILESNc1cccc(-c2n[nH]c(-c3nc(-c4cccnc4)cnc3N)n2)c1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H14N8.4H2/c18-12-5-1-3-10(7-12)16-23-17(25-24-16)14-15(19)21-9-13(22-14)11-4-2-6-20-8-11;;;;/h1-9H,18H2,(H2,19,21)(H,23,24,25);4*1H
InChIKeyVVSXNSNNBQNQKV-UHFFFAOYSA-N
MW338.42 g/mol
LogP3.14
Rot. Bonds3

About 3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-pyridin-3-ylpyrazin-2-amine;molecular hydrogen

3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-pyridin-3-ylpyrazin-2-amine;molecular hydrogen (PubChem CID 161413164) has the molecular formula C17H22N8 and a molecular weight of 338.42 g/mol. Its IUPAC name is 3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-pyridin-3-ylpyrazin-2-amine;molecular hydrogen.

Molecular Properties

Compound Name3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-pyridin-3-ylpyrazin-2-amine;molecular hydrogen
PubChem CID161413164
Molecular FormulaC17H22N8
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-pyridin-3-ylpyrazin-2-amine;molecular hydrogen
SMILESNc1cccc(-c2n[nH]c(-c3nc(-c4cccnc4)cnc3N)n2)c1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H14N8.4H2/c18-12-5-1-3-10(7-12)16-23-17(25-24-16)14-15(19)21-9-13(22-14)11-4-2-6-20-8-11;;;;/h1-9H,18H2,(H2,19,21)(H,23,24,25);4*1H
InChIKeyVVSXNSNNBQNQKV-UHFFFAOYSA-N
XLogP3.14
TPSA132.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine
CID 43826587
3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569247
3-pyridin-3-ylaniline;dihydrochloride
CID 21146183
3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 918282
3-bromo-5-pyridin-3-ylpyrazin-2-amine
CID 139409463
3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569233
3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]aniline
CID 82569258
sodium 2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)pyridine
CID 22564555
4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid
CID 177307387
3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82569257
5-pyridin-3-yl-1H-pyrazol-3-amine;hydrochloride
CID 47002499
[4-[3-phenyl-5-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1,6-naphthyridin-2-yl]phenyl]methanamine
CID 58524544

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-pyridin-3-ylpyrazin-2-amine;molecular hydrogen?
The IUPAC name of 3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-pyridin-3-ylpyrazin-2-amine;molecular hydrogen (CID 161413164) is 3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-pyridin-3-ylpyrazin-2-amine;molecular hydrogen.
What is the SMILES notation for 3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-pyridin-3-ylpyrazin-2-amine;molecular hydrogen?
The canonical SMILES for 3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-pyridin-3-ylpyrazin-2-amine;molecular hydrogen is Nc1cccc(-c2n[nH]c(-c3nc(-c4cccnc4)cnc3N)n2)c1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-pyridin-3-ylpyrazin-2-amine;molecular hydrogen?
The InChIKey is VVSXNSNNBQNQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N8.4H2/c18-12-5-1-3-10(7-12)16-23-17(25-24-16)14-15(19)21-9-13(22-14)11-4-2-6-20-8-11;;;;/h1-9H,18H2,(H2,19,21)(H,23,24,25);4*1H.
What are the key properties of 3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-pyridin-3-ylpyrazin-2-amine;molecular hydrogen?
3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-pyridin-3-ylpyrazin-2-amine;molecular hydrogen has a molecular weight of 338.42 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]-5-pyridin-3-ylpyrazin-2-amine;molecular hydrogen is sourced from PubChem (CID 161413164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).