N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride

C16H23ClN6O3S — CID 119569070

IUPACN-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C16H22N6O3S.ClH/c1-4-16(5-2,9-17)19-14(23)11-6-7-13(12(8-11)22(24)25)26-15-20-18-10-21(15)3;/h6-8,10H,4-5,9,17H2,1-3H3,(H,19,23);1H
InChIKeyMMHFOWUXHOINMF-UHFFFAOYSA-N
MW414.92 g/mol
LogP2.54
Rot. Bonds8

About N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride (PubChem CID 119569070) has the molecular formula C16H23ClN6O3S and a molecular weight of 414.92 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride
PubChem CID119569070
Molecular FormulaC16H23ClN6O3S
Molecular Weight414.92 g/mol
Exact Mass414.12
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C16H22N6O3S.ClH/c1-4-16(5-2,9-17)19-14(23)11-6-7-13(12(8-11)22(24)25)26-15-20-18-10-21(15)3;/h6-8,10H,4-5,9,17H2,1-3H3,(H,19,23);1H
InChIKeyMMHFOWUXHOINMF-UHFFFAOYSA-N
XLogP2.54
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119570928
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 119570929
N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2531923
N-(2,2-dimethyl-1-phenylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 42958645
N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide
CID 4033776
[2-(carbamoylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2604091
N-(4-methyl-1,3-thiazol-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26362821
azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 51145615
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide
CID 119445361

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride (CID 119569070) is N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride is CCC(CC)(CN)NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride?
The InChIKey is MMHFOWUXHOINMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3S.ClH/c1-4-16(5-2,9-17)19-14(23)11-6-7-13(12(8-11)22(24)25)26-15-20-18-10-21(15)3;/h6-8,10H,4-5,9,17H2,1-3H3,(H,19,23);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride has a molecular weight of 414.92 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119569070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).