1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine

C25H26N6 — CID 111081526

IUPAC1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2ccccc2-c2ccc(Cn3cncn3)cc2)cc1C
InChIInChI=1S/C25H26N6/c1-18-7-12-23(13-19(18)2)30-25(26)28-14-22-5-3-4-6-24(22)21-10-8-20(9-11-21)15-31-17-27-16-29-31/h3-13,16-17H,14-15H2,1-2H3,(H3,26,28,30)
InChIKeyNNZDQTOZDMQIMH-UHFFFAOYSA-N
MW410.53 g/mol
LogP4.54
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine

1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine (PubChem CID 111081526) has the molecular formula C25H26N6 and a molecular weight of 410.53 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
PubChem CID111081526
Molecular FormulaC25H26N6
Molecular Weight410.53 g/mol
Exact Mass410.22
IUPAC Name1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2ccccc2-c2ccc(Cn3cncn3)cc2)cc1C
InChIInChI=1S/C25H26N6/c1-18-7-12-23(13-19(18)2)30-25(26)28-14-22-5-3-4-6-24(22)21-10-8-20(9-11-21)15-31-17-27-16-29-31/h3-13,16-17H,14-15H2,1-2H3,(H3,26,28,30)
InChIKeyNNZDQTOZDMQIMH-UHFFFAOYSA-N
XLogP4.54
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111081513
1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111081545
1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081558
1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081550
2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111090735
1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111090791
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111259747
1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035312
2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111090732
N-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide
CID 47071885
1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037945

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine (CID 111081526) is 1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine is Cc1ccc(N/C(N)=N/Cc2ccccc2-c2ccc(Cn3cncn3)cc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?
The InChIKey is NNZDQTOZDMQIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6/c1-18-7-12-23(13-19(18)2)30-25(26)28-14-22-5-3-4-6-24(22)21-10-8-20(9-11-21)15-31-17-27-16-29-31/h3-13,16-17H,14-15H2,1-2H3,(H3,26,28,30).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?
1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine has a molecular weight of 410.53 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111081526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).