N,N,N',N'-tetrakis[[1-(3-methylphenyl)triazol-4-yl]methyl]ethane-1,2-diamine

C42H44N14 — CID 139257285

IUPACN,N,N',N'-tetrakis[[1-(3-methylphenyl)triazol-4-yl]methyl]ethane-1,2-diamine
SMILESCc1cccc(-n2cc(CN(CCN(Cc3cn(-c4cccc(C)c4)nn3)Cc3cn(-c4cccc(C)c4)nn3)Cc3cn(-c4cccc(C)c4)nn3)nn2)c1
InChIInChI=1S/C42H44N14/c1-31-9-5-13-39(19-31)53-27-35(43-47-53)23-51(24-36-28-54(48-44-36)40-14-6-10-32(2)20-40)17-18-52(25-37-29-55(49-45-37)41-15-7-11-33(3)21-41)26-38-30-56(50-46-38)42-16-8-12-34(4)22-42/h5-16,19-22,27-30H,17-18,23-26H2,1-4H3
InChIKeyNSWQDDQFPGVAHC-UHFFFAOYSA-N
MW744.91 g/mol
LogP5.95
Rot. Bonds15

About N,N,N',N'-tetrakis[[1-(3-methylphenyl)triazol-4-yl]methyl]ethane-1,2-diamine

N,N,N',N'-tetrakis[[1-(3-methylphenyl)triazol-4-yl]methyl]ethane-1,2-diamine (PubChem CID 139257285) has the molecular formula C42H44N14 and a molecular weight of 744.91 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[[1-(3-methylphenyl)triazol-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[[1-(3-methylphenyl)triazol-4-yl]methyl]ethane-1,2-diamine
PubChem CID139257285
Molecular FormulaC42H44N14
Molecular Weight744.91 g/mol
Exact Mass744.39
IUPAC NameN,N,N',N'-tetrakis[[1-(3-methylphenyl)triazol-4-yl]methyl]ethane-1,2-diamine
SMILESCc1cccc(-n2cc(CN(CCN(Cc3cn(-c4cccc(C)c4)nn3)Cc3cn(-c4cccc(C)c4)nn3)Cc3cn(-c4cccc(C)c4)nn3)nn2)c1
InChIInChI=1S/C42H44N14/c1-31-9-5-13-39(19-31)53-27-35(43-47-53)23-51(24-36-28-54(48-44-36)40-14-6-10-32(2)20-40)17-18-52(25-37-29-55(49-45-37)41-15-7-11-33(3)21-41)26-38-30-56(50-46-38)42-16-8-12-34(4)22-42/h5-16,19-22,27-30H,17-18,23-26H2,1-4H3
InChIKeyNSWQDDQFPGVAHC-UHFFFAOYSA-N
XLogP5.95
TPSA129.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.91
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrakis[[1-(3-methylphenyl)triazol-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N,N',N'-tetrakis[[1-(3-methylphenyl)triazol-4-yl]methyl]ethane-1,2-diamine (CID 139257285) is N,N,N',N'-tetrakis[[1-(3-methylphenyl)triazol-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[[1-(3-methylphenyl)triazol-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[[1-(3-methylphenyl)triazol-4-yl]methyl]ethane-1,2-diamine is Cc1cccc(-n2cc(CN(CCN(Cc3cn(-c4cccc(C)c4)nn3)Cc3cn(-c4cccc(C)c4)nn3)Cc3cn(-c4cccc(C)c4)nn3)nn2)c1.
What is the InChIKey of N,N,N',N'-tetrakis[[1-(3-methylphenyl)triazol-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is NSWQDDQFPGVAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N14/c1-31-9-5-13-39(19-31)53-27-35(43-47-53)23-51(24-36-28-54(48-44-36)40-14-6-10-32(2)20-40)17-18-52(25-37-29-55(49-45-37)41-15-7-11-33(3)21-41)26-38-30-56(50-46-38)42-16-8-12-34(4)22-42/h5-16,19-22,27-30H,17-18,23-26H2,1-4H3.
What are the key properties of N,N,N',N'-tetrakis[[1-(3-methylphenyl)triazol-4-yl]methyl]ethane-1,2-diamine?
N,N,N',N'-tetrakis[[1-(3-methylphenyl)triazol-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 744.91 g/mol, XLogP of 5.95, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrakis[[1-(3-methylphenyl)triazol-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 139257285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).