N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide

C16H23N5OS — CID 120566631

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide
SMILESCCSC(C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1)C(C)C
InChIInChI=1S/C16H23N5OS/c1-4-23-14(10(2)3)16(22)18-12-7-5-11(6-8-12)15-19-13(9-17)20-21-15/h5-8,10,14H,4,9,17H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyJUKQXOSSUXQGLW-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.65
Rot. Bonds7

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide (PubChem CID 120566631) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide
PubChem CID120566631
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide
SMILESCCSC(C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1)C(C)C
InChIInChI=1S/C16H23N5OS/c1-4-23-14(10(2)3)16(22)18-12-7-5-11(6-8-12)15-19-13(9-17)20-21-15/h5-8,10,14H,4,9,17H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyJUKQXOSSUXQGLW-UHFFFAOYSA-N
XLogP2.65
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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]-4-methylpentanamide;hydrochloride
CID 120566330
(2S)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride
CID 120566132
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 120566691
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide
CID 120566433
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide
CID 120566401
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride
CID 120566238
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]-2-butoxyacetamide;hydrochloride
CID 120566810
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride
CID 120566266
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2-ethoxyethoxy)acetamide
CID 120567029

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide (CID 120566631) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide is CCSC(C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1)C(C)C.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide?
The InChIKey is JUKQXOSSUXQGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-4-23-14(10(2)3)16(22)18-12-7-5-11(6-8-12)15-19-13(9-17)20-21-15/h5-8,10,14H,4,9,17H2,1-3H3,(H,18,22)(H,19,20,21).
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide has a molecular weight of 333.46 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide is sourced from PubChem (CID 120566631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).