5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dinitropyrrol-2-yl]-2H-tetrazole

C18H17ClN10O4 — CID 18995099

About 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dinitropyrrol-2-yl]-2H-tetrazole

5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dinitropyrrol-2-yl]-2H-tetrazole (PubChem CID 18995099) has the molecular formula C18H17ClN10O4 and a molecular weight of 472.85 g/mol. Its IUPAC name is 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dinitropyrrol-2-yl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dinitropyrrol-2-yl]-2H-tetrazole
• PubChem CID: 18995099
• Molecular Formula: C18H17ClN10O4
• Molecular Weight: 472.85 g/mol
• Exact Mass: 472.11
• IUPAC Name: 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dinitropyrrol-2-yl]-2H-tetrazole
• SMILES: CCCCc1nc(Cl)n(Cc2ccc(-n3c([N+](=O)[O-])cc([N+](=O)[O-])c3-c3nn[nH]n3)cc2)n1
• InChI: InChI=1S/C18H17ClN10O4/c1-2-3-4-14-20-18(19)26(23-14)10-11-5-7-12(8-6-11)27-15(29(32)33)9-13(28(30)31)16(27)17-21-24-25-22-17/h5-9H,2-4,10H2,1H3,(H,21,22,24,25)
• InChIKey: UJZAMQCAUNYPAX-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 176.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.85
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dinitropyrrol-2-yl]-2H-tetrazole?

The IUPAC name of 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dinitropyrrol-2-yl]-2H-tetrazole (CID 18995099) is 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dinitropyrrol-2-yl]-2H-tetrazole.

What is the SMILES notation for 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dinitropyrrol-2-yl]-2H-tetrazole?

The canonical SMILES for 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dinitropyrrol-2-yl]-2H-tetrazole is CCCCc1nc(Cl)n(Cc2ccc(-n3c([N+](=O)[O-])cc([N+](=O)[O-])c3-c3nn[nH]n3)cc2)n1.

What is the InChIKey of 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dinitropyrrol-2-yl]-2H-tetrazole?

The InChIKey is UJZAMQCAUNYPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN10O4/c1-2-3-4-14-20-18(19)26(23-14)10-11-5-7-12(8-6-11)27-15(29(32)33)9-13(28(30)31)16(27)17-21-24-25-22-17/h5-9H,2-4,10H2,1H3,(H,21,22,24,25).

What are the key properties of 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dinitropyrrol-2-yl]-2H-tetrazole?

5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dinitropyrrol-2-yl]-2H-tetrazole has a molecular weight of 472.85 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dinitropyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18995099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).