N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3-methylbutyl)triazole-4-carboxamide

C17H22N8O — CID 120566761

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3-methylbutyl)triazole-4-carboxamide
SMILESCC(C)CCn1cc(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)nn1
InChIInChI=1S/C17H22N8O/c1-11(2)7-8-25-10-14(21-24-25)17(26)19-13-5-3-12(4-6-13)16-20-15(9-18)22-23-16/h3-6,10-11H,7-9,18H2,1-2H3,(H,19,26)(H,20,22,23)
InChIKeyXFFTUNMVWXOQQA-UHFFFAOYSA-N
MW354.42 g/mol
LogP1.82
Rot. Bonds7

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3-methylbutyl)triazole-4-carboxamide

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3-methylbutyl)triazole-4-carboxamide (PubChem CID 120566761) has the molecular formula C17H22N8O and a molecular weight of 354.42 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3-methylbutyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3-methylbutyl)triazole-4-carboxamide
PubChem CID120566761
Molecular FormulaC17H22N8O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3-methylbutyl)triazole-4-carboxamide
SMILESCC(C)CCn1cc(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)nn1
InChIInChI=1S/C17H22N8O/c1-11(2)7-8-25-10-14(21-24-25)17(26)19-13-5-3-12(4-6-13)16-20-15(9-18)22-23-16/h3-6,10-11H,7-9,18H2,1-2H3,(H,19,26)(H,20,22,23)
InChIKeyXFFTUNMVWXOQQA-UHFFFAOYSA-N
XLogP1.82
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride
CID 120566330
1-(3-methylbutyl)-N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]triazole-4-carboxamide
CID 167919964
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxamide
CID 166229885
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-methyl-3-methylsulfanylpropanamide
CID 120566883
(2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide
CID 120566119
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 120566235
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 167762724
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[4-(2-methylpropyl)phenyl]acetamide;hydrochloride
CID 120567060
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide
CID 120566837
N-(1-amino-4-methylpentan-2-yl)-1-(3-methylbutyl)triazole-4-carboxamide
CID 119585740
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide
CID 120566631
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 120567008

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3-methylbutyl)triazole-4-carboxamide?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3-methylbutyl)triazole-4-carboxamide (CID 120566761) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3-methylbutyl)triazole-4-carboxamide.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3-methylbutyl)triazole-4-carboxamide?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3-methylbutyl)triazole-4-carboxamide is CC(C)CCn1cc(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)nn1.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3-methylbutyl)triazole-4-carboxamide?
The InChIKey is XFFTUNMVWXOQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O/c1-11(2)7-8-25-10-14(21-24-25)17(26)19-13-5-3-12(4-6-13)16-20-15(9-18)22-23-16/h3-6,10-11H,7-9,18H2,1-2H3,(H,19,26)(H,20,22,23).
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3-methylbutyl)triazole-4-carboxamide?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3-methylbutyl)triazole-4-carboxamide has a molecular weight of 354.42 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3-methylbutyl)triazole-4-carboxamide is sourced from PubChem (CID 120566761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).