acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine

C10H12ClN5O2 — CID 68844112

IUPACacetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine
SMILESCC(=O)O.NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C8H8ClN5.C2H4O2/c9-7-1-2-8(6(3-7)4-10)14-5-11-12-13-14;1-2(3)4/h1-3,5H,4,10H2;1H3,(H,3,4)
InChIKeySRBAGRQDRRYIJR-UHFFFAOYSA-N
MW269.69 g/mol
LogP0.87
Rot. Bonds2

About acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine

acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine (PubChem CID 68844112) has the molecular formula C10H12ClN5O2 and a molecular weight of 269.69 g/mol. Its IUPAC name is acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine.

Molecular Properties

Compound Nameacetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine
PubChem CID68844112
Molecular FormulaC10H12ClN5O2
Molecular Weight269.69 g/mol
Exact Mass269.07
IUPAC Nameacetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine
SMILESCC(=O)O.NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C8H8ClN5.C2H4O2/c9-7-1-2-8(6(3-7)4-10)14-5-11-12-13-14;1-2(3)4/h1-3,5H,4,10H2;1H3,(H,3,4)
InChIKeySRBAGRQDRRYIJR-UHFFFAOYSA-N
XLogP0.87
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one
CID 157144853
[5-methyl-2-(tetrazol-1-yl)phenyl]methanamine
CID 66938873
(2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide
CID 90881973
(3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide
CID 153286727
(2,5-dioxopyrrolidin-1-yl) 3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoate
CID 163619946
(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 147930560
1-(5-chloro-2-methylphenyl)tetrazole
CID 11586443
1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propyl]-4-methylpiperazine
CID 170863355
(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]-4,4-dimethylpentanamide
CID 58760153
2-(3-chloro-1-hydroxy-6-imino-2-pyridinyl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide
CID 10385934
tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate
CID 160702453
(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid
CID 59559805

Frequently Asked Questions

What is the IUPAC name of acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine?
The IUPAC name of acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine (CID 68844112) is acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine.
What is the SMILES notation for acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine?
The canonical SMILES for acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine is CC(=O)O.NCc1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine?
The InChIKey is SRBAGRQDRRYIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5.C2H4O2/c9-7-1-2-8(6(3-7)4-10)14-5-11-12-13-14;1-2(3)4/h1-3,5H,4,10H2;1H3,(H,3,4).
What are the key properties of acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine?
acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine has a molecular weight of 269.69 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine is sourced from PubChem (CID 68844112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).