1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

C18H21N7O — CID 58976097

IUPAC1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
SMILESCc1cccc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)n1
InChIInChI=1S/C18H21N7O/c1-13-3-2-4-16(20-13)25-17(19)22-18(23-25)21-14-5-7-15(8-6-14)24-9-11-26-12-10-24/h2-8H,9-12H2,1H3,(H3,19,21,22,23)
InChIKeyPQSHZIRADMSVSI-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.13
Rot. Bonds4

About 1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 58976097) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID58976097
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
SMILESCc1cccc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)n1
InChIInChI=1S/C18H21N7O/c1-13-3-2-4-16(20-13)25-17(19)22-18(23-25)21-14-5-7-15(8-6-14)24-9-11-26-12-10-24/h2-8H,9-12H2,1H3,(H3,19,21,22,23)
InChIKeyPQSHZIRADMSVSI-UHFFFAOYSA-N
XLogP2.13
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 58976675
3-N-[4-(diethylamino)phenyl]-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine
CID 58975974
1-(2-amino-4-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 71036344
1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 58976897
4-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-1H-pyridin-2-one
CID 58976962
ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 58976640
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778
ethane;4-(6-methyl-2-pyridinyl)morpholine
CID 143966353
azane;4-(6-methyl-2-pyridinyl)morpholine
CID 175085700
3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976353
3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976216
1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione
CID 25242525

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (CID 58976097) is 1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is Cc1cccc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)n1.
What is the InChIKey of 1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is PQSHZIRADMSVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-13-3-2-4-16(20-13)25-17(19)22-18(23-25)21-14-5-7-15(8-6-14)24-9-11-26-12-10-24/h2-8H,9-12H2,1H3,(H3,19,21,22,23).
What are the key properties of 1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?
1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 351.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).