N-[3-[3-(aminomethyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]phenyl]acetamide

C12H14ClN5O — CID 83968258

IUPACN-[3-[3-(aminomethyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(CN)nnc2CCl)c1
InChIInChI=1S/C12H14ClN5O/c1-8(19)15-9-3-2-4-10(5-9)18-11(6-13)16-17-12(18)7-14/h2-5H,6-7,14H2,1H3,(H,15,19)
InChIKeyKBLIDFVBASNNQT-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.42
Rot. Bonds4

About N-[3-[3-(aminomethyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-(aminomethyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 83968258) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID83968258
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC NameN-[3-[3-(aminomethyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(CN)nnc2CCl)c1
InChIInChI=1S/C12H14ClN5O/c1-8(19)15-9-3-2-4-10(5-9)18-11(6-13)16-17-12(18)7-14/h2-5H,6-7,14H2,1H3,(H,15,19)
InChIKeyKBLIDFVBASNNQT-UHFFFAOYSA-N
XLogP1.42
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
N-[3-(2-aminoacetyl)phenyl]acetamide
CID 23372958
N-[3-[5-(2-aminoethyl)triazol-1-yl]phenyl]acetamide
CID 82199375
3-(3-acetamidophenyl)prop-2-enamide
CID 169482180
3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole
CID 83968054
N-[3-(2-aminoimidazol-1-yl)phenyl]acetamide
CID 106558064
N-[3-(3-cyclopropyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl)phenyl]acetamide
CID 33377214
N-(3-acetamidophenyl)-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17137145
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 33367434
N-[3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
CID 81338080
N-[3-[4-formyl-5-(2-methylpropyl)triazol-1-yl]phenyl]acetamide
CID 82199338
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 33368720

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-(aminomethyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]phenyl]acetamide (CID 83968258) is N-[3-[3-(aminomethyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-(aminomethyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-(aminomethyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(CN)nnc2CCl)c1.
What is the InChIKey of N-[3-[3-(aminomethyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is KBLIDFVBASNNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-8(19)15-9-3-2-4-10(5-9)18-11(6-13)16-17-12(18)7-14/h2-5H,6-7,14H2,1H3,(H,15,19).
What are the key properties of N-[3-[3-(aminomethyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-(aminomethyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 279.73 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 83968258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).