1H-imidazole-5-carbonitrile;hydrochloride

C4H4ClN3 — CID 118209043

IUPAC1H-imidazole-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1cnc[nH]1
InChIInChI=1S/C4H3N3.ClH/c5-1-4-2-6-3-7-4;/h2-3H,(H,6,7);1H
InChIKeyVRMJHPJDKJDPKO-UHFFFAOYSA-N
MW129.55 g/mol
LogP0.70
Rot. Bonds

About 1H-imidazole-5-carbonitrile;hydrochloride

1H-imidazole-5-carbonitrile;hydrochloride (PubChem CID 118209043) has the molecular formula C4H4ClN3 and a molecular weight of 129.55 g/mol. Its IUPAC name is 1H-imidazole-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1H-imidazole-5-carbonitrile;hydrochloride
PubChem CID118209043
Molecular FormulaC4H4ClN3
Molecular Weight129.55 g/mol
Exact Mass129.01
IUPAC Name1H-imidazole-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1cnc[nH]1
InChIInChI=1S/C4H3N3.ClH/c5-1-4-2-6-3-7-4;/h2-3H,(H,6,7);1H
InChIKeyVRMJHPJDKJDPKO-UHFFFAOYSA-N
XLogP0.70
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.55
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Histamine
CID 774
4-Methylimidazole
CID 13195
Histamine Dihydrochloride
CID 5818
2-Ethyl-4-methylimidazole
CID 70262
Histamine Hydrochloride
CID 120160
2-(1H-Imidazol-5-yl)ethan-1-aminium
CID 25201573
N(alpha)-methylhistamine
CID 912
2,4-Dimethylimidazole
CID 70259
1H-imidazole-4-carbonitrile
CID 564457
4(5)-(Trifluoromethyl)imidazole
CID 585891
N-Methylhistamine dihydrochloride
CID 16078977
4-ethenyl-1H-imidazole
CID 271079

Frequently Asked Questions

What is the IUPAC name of 1H-imidazole-5-carbonitrile;hydrochloride?
The IUPAC name of 1H-imidazole-5-carbonitrile;hydrochloride (CID 118209043) is 1H-imidazole-5-carbonitrile;hydrochloride.
What is the SMILES notation for 1H-imidazole-5-carbonitrile;hydrochloride?
The canonical SMILES for 1H-imidazole-5-carbonitrile;hydrochloride is Cl.N#Cc1cnc[nH]1.
What is the InChIKey of 1H-imidazole-5-carbonitrile;hydrochloride?
The InChIKey is VRMJHPJDKJDPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3.ClH/c5-1-4-2-6-3-7-4;/h2-3H,(H,6,7);1H.
What are the key properties of 1H-imidazole-5-carbonitrile;hydrochloride?
1H-imidazole-5-carbonitrile;hydrochloride has a molecular weight of 129.55 g/mol, XLogP of 0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole-5-carbonitrile;hydrochloride is sourced from PubChem (CID 118209043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).