3-[(4-chloropyrazol-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole

C8H10ClN5 — CID 75494193

IUPAC3-[(4-chloropyrazol-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(Cn2cc(Cl)cn2)n1C
InChIInChI=1S/C8H10ClN5/c1-6-11-12-8(13(6)2)5-14-4-7(9)3-10-14/h3-4H,5H2,1-2H3
InChIKeyDAFCEXPWYMJODU-UHFFFAOYSA-N
MW211.66 g/mol
LogP1.02
Rot. Bonds2

About 3-[(4-chloropyrazol-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole

3-[(4-chloropyrazol-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 75494193) has the molecular formula C8H10ClN5 and a molecular weight of 211.66 g/mol. Its IUPAC name is 3-[(4-chloropyrazol-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chloropyrazol-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID75494193
Molecular FormulaC8H10ClN5
Molecular Weight211.66 g/mol
Exact Mass211.06
IUPAC Name3-[(4-chloropyrazol-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(Cn2cc(Cl)cn2)n1C
InChIInChI=1S/C8H10ClN5/c1-6-11-12-8(13(6)2)5-14-4-7(9)3-10-14/h3-4H,5H2,1-2H3
InChIKeyDAFCEXPWYMJODU-UHFFFAOYSA-N
XLogP1.02
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.66
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-methyl-3-(1H-pyrazol-1-yl)propan-1-amine
CID 77080424
1-[2-(4-Methylpyrazol-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile
CID 132372599
1-[(4-Methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carbonitrile
CID 132373512
3-Chloro-5-cyclopropyl-4-(1-methylpyrazol-4-yl)-1,2,4-triazole
CID 63384256
3-Chloro-5-methyl-4-(1-methylpyrazol-4-yl)-1,2,4-triazole
CID 63384961
3,4-Dimethyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazole
CID 18726639
7-chloro-N,N-diethylpyrazolo[1,5-b][1,2,4]triazol-1-amine
CID 69459470
3-Ethyl-4-(1-methylpyrazol-3-yl)-1,2,4-triazole
CID 89030511
4-Methyl-3-(1-methylpyrazol-4-yl)-1,2,4-triazole
CID 115395305
3-Chloro-1-[2-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-amine
CID 117875268
3-[2-(3-Chloropyrazol-1-yl)propan-2-yl]-1-ethyl-1,2,4-triazole
CID 141377827
3-[2-(5-Chloropyrazol-1-yl)propan-2-yl]-4-methyl-1,2,4-triazole
CID 141377830

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole (CID 75494193) is 3-[(4-chloropyrazol-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chloropyrazol-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chloropyrazol-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(Cn2cc(Cl)cn2)n1C.
What is the InChIKey of 3-[(4-chloropyrazol-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is DAFCEXPWYMJODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5/c1-6-11-12-8(13(6)2)5-14-4-7(9)3-10-14/h3-4H,5H2,1-2H3.
What are the key properties of 3-[(4-chloropyrazol-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole?
3-[(4-chloropyrazol-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 211.66 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloropyrazol-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 75494193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).