1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole

C30H35N17O2S2 — CID 174801541

IUPAC1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
SMILESc1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1nc[nH]n1
InChIInChI=1S/C4H4N2.C4H5N.2C3H4N2.2C3H3NO.2C3H3NS.2C2H3N3/c1-2-5-4-6-3-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1/h1-4H;1-5H;2*1-3H,(H,4,5);4*1-3H;2*1-2H,(H,3,4,5)
InChIKeySMEMZFGBTFHYRU-UHFFFAOYSA-N
MW729.86 g/mol
LogP5.56
Rot. Bonds

About 1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole

1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole (PubChem CID 174801541) has the molecular formula C30H35N17O2S2 and a molecular weight of 729.86 g/mol. Its IUPAC name is 1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole.

Molecular Properties

Compound Name1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
PubChem CID174801541
Molecular FormulaC30H35N17O2S2
Molecular Weight729.86 g/mol
Exact Mass729.26
IUPAC Name1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
SMILESc1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1nc[nH]n1
InChIInChI=1S/C4H4N2.C4H5N.2C3H4N2.2C3H3NO.2C3H3NS.2C2H3N3/c1-2-5-4-6-3-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1/h1-4H;1-5H;2*1-3H,(H,4,5);4*1-3H;2*1-2H,(H,3,4,5)
InChIKeySMEMZFGBTFHYRU-UHFFFAOYSA-N
XLogP5.56
TPSA259.91 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.86
LogP ≤ 55.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole?
The IUPAC name of 1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole (CID 174801541) is 1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole.
What is the SMILES notation for 1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole?
The canonical SMILES for 1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole is c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1nc[nH]n1.
What is the InChIKey of 1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole?
The InChIKey is SMEMZFGBTFHYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2.C4H5N.2C3H4N2.2C3H3NO.2C3H3NS.2C2H3N3/c1-2-5-4-6-3-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1/h1-4H;1-5H;2*1-3H,(H,4,5);4*1-3H;2*1-2H,(H,3,4,5).
What are the key properties of 1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole?
1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole has a molecular weight of 729.86 g/mol, XLogP of 5.56, 0 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole is sourced from PubChem (CID 174801541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).