4-pyrrol-1-yl-1,2,4-triazole

C18H18N12 — CID 139060131

IUPAC4-pyrrol-1-yl-1,2,4-triazole
SMILESc1ccn(-n2cnnc2)c1.c1ccn(-n2cnnc2)c1.c1ccn(-n2cnnc2)c1
InChIInChI=1S/3C6H6N4/c3*1-2-4-9(3-1)10-5-7-8-6-10/h3*1-6H
InChIKeyHQWRRMDNUWYFBE-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.17
Rot. Bonds3

About 4-pyrrol-1-yl-1,2,4-triazole

4-pyrrol-1-yl-1,2,4-triazole (PubChem CID 139060131) has the molecular formula C18H18N12 and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-pyrrol-1-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-pyrrol-1-yl-1,2,4-triazole
PubChem CID139060131
Molecular FormulaC18H18N12
Molecular Weight402.43 g/mol
Exact Mass402.18
IUPAC Name4-pyrrol-1-yl-1,2,4-triazole
SMILESc1ccn(-n2cnnc2)c1.c1ccn(-n2cnnc2)c1.c1ccn(-n2cnnc2)c1
InChIInChI=1S/3C6H6N4/c3*1-2-4-9(3-1)10-5-7-8-6-10/h3*1-6H
InChIKeyHQWRRMDNUWYFBE-UHFFFAOYSA-N
XLogP1.17
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.43
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

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5-Pyrrol-1-yl-2-[7-(5-pyrrol-1-yltetrazol-2-yl)heptyl]tetrazole
CID 57393942
4-(Pyrrol-1-yl)-1,2,4-triazole
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1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole
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1-Pyrrol-1-yl-1,2,4-triazole
CID 12589008
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1-Methyl-1,2,3,3-tetra(pyrrol-1-yl)guanidine
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2-(2-Ethyltetrazol-5-yl)-5-methyl-1-(2-methyltetrazol-5-yl)-3-pyrrol-1-yltetrazole
CID 141125518
Ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole
CID 157467477
1-Tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane
CID 157602306
1,5-Dimethyltetrazole;2,5-dimethyltetrazole;ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole
CID 157648580

Frequently Asked Questions

What is the IUPAC name of 4-pyrrol-1-yl-1,2,4-triazole?
The IUPAC name of 4-pyrrol-1-yl-1,2,4-triazole (CID 139060131) is 4-pyrrol-1-yl-1,2,4-triazole.
What is the SMILES notation for 4-pyrrol-1-yl-1,2,4-triazole?
The canonical SMILES for 4-pyrrol-1-yl-1,2,4-triazole is c1ccn(-n2cnnc2)c1.c1ccn(-n2cnnc2)c1.c1ccn(-n2cnnc2)c1.
What is the InChIKey of 4-pyrrol-1-yl-1,2,4-triazole?
The InChIKey is HQWRRMDNUWYFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H6N4/c3*1-2-4-9(3-1)10-5-7-8-6-10/h3*1-6H.
What are the key properties of 4-pyrrol-1-yl-1,2,4-triazole?
4-pyrrol-1-yl-1,2,4-triazole has a molecular weight of 402.43 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrol-1-yl-1,2,4-triazole is sourced from PubChem (CID 139060131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).