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

C12H17N5O2 — CID 66276482

IUPAC3-N-[1-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(C(C)Nc2n[nH]c(N)n2)cc1OC
InChIInChI=1S/C12H17N5O2/c1-7(14-12-15-11(13)16-17-12)8-4-5-9(18-2)10(6-8)19-3/h4-7H,1-3H3,(H4,13,14,15,16,17)
InChIKeyCWVMPLSPLIMYKT-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.58
Rot. Bonds5

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

3-N-[1-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66276482) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-N-[1-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[1-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID66276482
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name3-N-[1-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(C(C)Nc2n[nH]c(N)n2)cc1OC
InChIInChI=1S/C12H17N5O2/c1-7(14-12-15-11(13)16-17-12)8-4-5-9(18-2)10(6-8)19-3/h4-7H,1-3H3,(H4,13,14,15,16,17)
InChIKeyCWVMPLSPLIMYKT-UHFFFAOYSA-N
XLogP1.58
TPSA98.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-[(1R)-1-(3-chlorophenyl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 146673450
N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline
CID 46021712
N-[3-[1-[(5-amino-1H-1,2,4-triazol-3-yl)amino]ethyl]phenyl]acetamide
CID 66275396
2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-3-methylbutanamide
CID 106347371
3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 43104722
(S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287579
N-[1-(3,4-dimethoxyphenyl)ethyl]-6-fluoropyridin-2-amine
CID 115591099
3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 43248821
2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline
CID 107633267
1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 62359902
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-fluoroaniline
CID 43194273
N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64982753

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[1-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-3,5-diamine (CID 66276482) is 3-N-[1-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[1-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[1-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-3,5-diamine is COc1ccc(C(C)Nc2n[nH]c(N)n2)cc1OC.
What is the InChIKey of 3-N-[1-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is CWVMPLSPLIMYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-7(14-12-15-11(13)16-17-12)8-4-5-9(18-2)10(6-8)19-3/h4-7H,1-3H3,(H4,13,14,15,16,17).
What are the key properties of 3-N-[1-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[1-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 263.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66276482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).