3-N,5-N-bis[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine

C20H25N5O4 — CID 2236501

IUPAC3-N,5-N-bis[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(CNc2n[nH]c(NCc3ccc(OC)c(OC)c3)n2)cc1OC
InChIInChI=1S/C20H25N5O4/c1-26-15-7-5-13(9-17(15)28-3)11-21-19-23-20(25-24-19)22-12-14-6-8-16(27-2)18(10-14)29-4/h5-10H,11-12H2,1-4H3,(H3,21,22,23,24,25)
InChIKeyCVISQOLPWMBPGC-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.06
Rot. Bonds10

About 3-N,5-N-bis[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine

3-N,5-N-bis[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 2236501) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-N,5-N-bis[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N,5-N-bis[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID2236501
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name3-N,5-N-bis[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(CNc2n[nH]c(NCc3ccc(OC)c(OC)c3)n2)cc1OC
InChIInChI=1S/C20H25N5O4/c1-26-15-7-5-13(9-17(15)28-3)11-21-19-23-20(25-24-19)22-12-14-6-8-16(27-2)18(10-14)29-4/h5-10H,11-12H2,1-4H3,(H3,21,22,23,24,25)
InChIKeyCVISQOLPWMBPGC-UHFFFAOYSA-N
XLogP3.06
TPSA102.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]tetrazol-5-amine
CID 4725810
5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 652386
N-{3-methoxy-4-[(3-methylbenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine
CID 834667
N-{3-methoxy-4-[(2-methylbenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine
CID 834669
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4725761
N-(1,3-Benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine
CID 585536
N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 130429244
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 760178
1-butyl-N-(3,4-dimethoxybenzyl)-1H-tetrazol-5-amine
CID 1817983
(2-Allyloxy-3-ethoxy-benzyl)-(1H-[1,2,4]triazol-3-yl)-amine
CID 2212990
1H-1,2,4-triazol-3-yl({2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)amin e
CID 1087688
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2401418

Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N,5-N-bis[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 2236501) is 3-N,5-N-bis[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N,5-N-bis[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N,5-N-bis[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is COc1ccc(CNc2n[nH]c(NCc3ccc(OC)c(OC)c3)n2)cc1OC.
What is the InChIKey of 3-N,5-N-bis[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is CVISQOLPWMBPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-26-15-7-5-13(9-17(15)28-3)11-21-19-23-20(25-24-19)22-12-14-6-8-16(27-2)18(10-14)29-4/h5-10H,11-12H2,1-4H3,(H3,21,22,23,24,25).
What are the key properties of 3-N,5-N-bis[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N,5-N-bis[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 399.45 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-bis[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 2236501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).