BIGBZEONXGGKCV-UHFFFAOYSA-N

Name: BIGBZEONXGGKCV-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₄H₃₇ClF₃N₅O₂S — CID 143241857

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

SMILESCCc1nn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(Cl)cc2)nc1=O

InChIInChI=1S/C34H37ClF3N5O2S/c1-4-30-32(45)39-33(46-23-25-9-17-29(35)18-10-25)43(40-30)22-31(44)42(20-19-41(5-2)6-3)21-24-7-11-26(12-8-24)27-13-15-28(16-14-27)34(36,37)38/h7-18H,4-6,19-23H2,1-3H3

InChIKeyBIGBZEONXGGKCV-UHFFFAOYSA-N

MW672.22 g/mol

LogP7.20

Rot. Bonds14

About BIGBZEONXGGKCV-UHFFFAOYSA-N

BIGBZEONXGGKCV-UHFFFAOYSA-N (PubChem CID 143241857) has the molecular formula C₃₄H₃₇ClF₃N₅O₂S and a molecular weight of 672.22 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name	BIGBZEONXGGKCV-UHFFFAOYSA-N
PubChem CID	143241857
Molecular Formula	C₃₄H₃₇ClF₃N₅O₂S
Molecular Weight	672.22 g/mol
Exact Mass	671.23
IUPAC Name	2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILES	CCc1nn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(Cl)cc2)nc1=O
InChI	InChI=1S/C34H37ClF3N5O2S/c1-4-30-32(45)39-33(46-23-25-9-17-29(35)18-10-25)43(40-30)22-31(44)42(20-19-41(5-2)6-3)21-24-7-11-26(12-8-24)27-13-15-28(16-14-27)34(36,37)38/h7-18H,4-6,19-23H2,1-3H3
InChIKey	BIGBZEONXGGKCV-UHFFFAOYSA-N
XLogP	7.20
TPSA	71.33 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.22
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of BIGBZEONXGGKCV-UHFFFAOYSA-N?

The IUPAC name of BIGBZEONXGGKCV-UHFFFAOYSA-N (CID 143241857) is 2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

What is the SMILES notation for BIGBZEONXGGKCV-UHFFFAOYSA-N?

The canonical SMILES for BIGBZEONXGGKCV-UHFFFAOYSA-N is CCc1nn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(Cl)cc2)nc1=O.

What is the InChIKey of BIGBZEONXGGKCV-UHFFFAOYSA-N?

The InChIKey is BIGBZEONXGGKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClF3N5O2S/c1-4-30-32(45)39-33(46-23-25-9-17-29(35)18-10-25)43(40-30)22-31(44)42(20-19-41(5-2)6-3)21-24-7-11-26(12-8-24)27-13-15-28(16-14-27)34(36,37)38/h7-18H,4-6,19-23H2,1-3H3.

What are the key properties of BIGBZEONXGGKCV-UHFFFAOYSA-N?

BIGBZEONXGGKCV-UHFFFAOYSA-N has a molecular weight of 672.22 g/mol, XLogP of 7.20, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for BIGBZEONXGGKCV-UHFFFAOYSA-N is sourced from PubChem (CID 143241857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 143241857 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.