5-amino-1-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide

C13H17N5O4 — CID 14910600

IUPAC5-amino-1-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1cc(Cn2nnc(C(N)=O)c2N)cc(OC)c1OC
InChIInChI=1S/C13H17N5O4/c1-20-8-4-7(5-9(21-2)11(8)22-3)6-18-12(14)10(13(15)19)16-17-18/h4-5H,6,14H2,1-3H3,(H2,15,19)
InChIKeyRTOGZYYXHUGSPG-UHFFFAOYSA-N
MW307.31 g/mol
LogP0.03
Rot. Bonds6

About 5-amino-1-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide

5-amino-1-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide (PubChem CID 14910600) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 5-amino-1-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide
PubChem CID14910600
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Name5-amino-1-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1cc(Cn2nnc(C(N)=O)c2N)cc(OC)c1OC
InChIInChI=1S/C13H17N5O4/c1-20-8-4-7(5-9(21-2)11(8)22-3)6-18-12(14)10(13(15)19)16-17-18/h4-5H,6,14H2,1-3H3,(H2,15,19)
InChIKeyRTOGZYYXHUGSPG-UHFFFAOYSA-N
XLogP0.03
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 18578877
methyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate
CID 15065236
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide
CID 20862640
5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide
CID 18558698
5-amino-1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)triazole-4-carboxamide
CID 7385975
5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide
CID 18578875
5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
CID 7386140
5-amino-N-(3,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20862642
5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide
CID 7385969
5-amino-1-[[3,5-dichloro-4-(4-iodobenzoyl)phenyl]methyl]triazole-4-carboxamide
CID 15065230
5-amino-1-[[4-(4-bromobenzoyl)-3,5-dichlorophenyl]methyl]triazole-4-carboxamide
CID 15065228
methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate
CID 82204349

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide (CID 14910600) is 5-amino-1-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide is COc1cc(Cn2nnc(C(N)=O)c2N)cc(OC)c1OC.
What is the InChIKey of 5-amino-1-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide?
The InChIKey is RTOGZYYXHUGSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-20-8-4-7(5-9(21-2)11(8)22-3)6-18-12(14)10(13(15)19)16-17-18/h4-5H,6,14H2,1-3H3,(H2,15,19).
What are the key properties of 5-amino-1-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide?
5-amino-1-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide has a molecular weight of 307.31 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 14910600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).