4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile

C18H16Cl2N6O — CID 90391762

IUPAC4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile
SMILESN#CCCCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C18H16Cl2N6O/c19-14-9-12(23-18-24-17(22)25-26-18)10-15(20)16(14)11-3-5-13(6-4-11)27-8-2-1-7-21/h3-6,9-10H,1-2,8H2,(H4,22,23,24,25,26)
InChIKeyVNSSVDHRMVDWSR-UHFFFAOYSA-N
MW403.27 g/mol
LogP4.79
Rot. Bonds7

About 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile

4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile (PubChem CID 90391762) has the molecular formula C18H16Cl2N6O and a molecular weight of 403.27 g/mol. Its IUPAC name is 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile
PubChem CID90391762
Molecular FormulaC18H16Cl2N6O
Molecular Weight403.27 g/mol
Exact Mass402.08
IUPAC Name4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile
SMILESN#CCCCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C18H16Cl2N6O/c19-14-9-12(23-18-24-17(22)25-26-18)10-15(20)16(14)11-3-5-13(6-4-11)27-8-2-1-7-21/h3-6,9-10H,1-2,8H2,(H4,22,23,24,25,26)
InChIKeyVNSSVDHRMVDWSR-UHFFFAOYSA-N
XLogP4.79
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile?
The IUPAC name of 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile (CID 90391762) is 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile is N#CCCCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1.
What is the InChIKey of 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile?
The InChIKey is VNSSVDHRMVDWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N6O/c19-14-9-12(23-18-24-17(22)25-26-18)10-15(20)16(14)11-3-5-13(6-4-11)27-8-2-1-7-21/h3-6,9-10H,1-2,8H2,(H4,22,23,24,25,26).
What are the key properties of 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile?
4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile has a molecular weight of 403.27 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile is sourced from PubChem (CID 90391762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).