3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C25H30N8 — CID 59011460

IUPAC3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILES[C-]#[N+]C1(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CCC(N2CCCCC2)CC1
InChIInChI=1S/C25H30N8/c1-27-25(14-12-21(13-15-25)32-17-5-2-6-18-32)19-8-10-20(11-9-19)29-24-30-23(26)33(31-24)22-7-3-4-16-28-22/h3-4,7-11,16,21H,2,5-6,12-15,17-18H2,(H3,26,29,30,31)
InChIKeyYSBOPRJWTCZBGQ-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.53
Rot. Bonds5

About 3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 59011460) has the molecular formula C25H30N8 and a molecular weight of 442.57 g/mol. Its IUPAC name is 3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID59011460
Molecular FormulaC25H30N8
Molecular Weight442.57 g/mol
Exact Mass442.26
IUPAC Name3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILES[C-]#[N+]C1(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CCC(N2CCCCC2)CC1
InChIInChI=1S/C25H30N8/c1-27-25(14-12-21(13-15-25)32-17-5-2-6-18-32)19-8-10-20(11-9-19)29-24-30-23(26)33(31-24)22-7-3-4-16-28-22/h3-4,7-11,16,21H,2,5-6,12-15,17-18H2,(H3,26,29,30,31)
InChIKeyYSBOPRJWTCZBGQ-UHFFFAOYSA-N
XLogP4.53
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 158151759
[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 58976629
3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976428
3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;phenyl N'-isocyano-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]carbamimidate;pyridin-2-ylhydrazine
CID 172923933
3-N-(2-chlorophenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 56595688
1-(4-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
CID 176726994
3-N-(3-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976353
2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-ethylanilino]ethanol
CID 10315138
1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-3-morpholin-4-ylpropan-1-ol
CID 56593683
3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976253
3-N-isoquinolin-4-yl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 12052668
1-(5,6-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
CID 67104245

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 59011460) is 3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is [C-]#[N+]C1(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CCC(N2CCCCC2)CC1.
What is the InChIKey of 3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is YSBOPRJWTCZBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8/c1-27-25(14-12-21(13-15-25)32-17-5-2-6-18-32)19-8-10-20(11-9-19)29-24-30-23(26)33(31-24)22-7-3-4-16-28-22/h3-4,7-11,16,21H,2,5-6,12-15,17-18H2,(H3,26,29,30,31).
What are the key properties of 3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 442.57 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 59011460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).