N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide

C35H47Cl2N5O2 — CID 58819573

IUPACN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1cc(C(=O)Nc2cccc(-c3nc4c(Cl)c(C(C)(C)C)[nH]n4n3)c2)ccc1Cl
InChIInChI=1S/C35H47Cl2N5O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-44-29-24-26(20-21-28(29)36)34(43)38-27-19-17-18-25(23-27)32-39-33-30(37)31(35(2,3)4)40-42(33)41-32/h17-21,23-24,40H,5-16,22H2,1-4H3,(H,38,43)
InChIKeyVCSFNHFNFJYXPA-UHFFFAOYSA-N
MW640.70 g/mol
LogP10.66
Rot. Bonds17

About N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide (PubChem CID 58819573) has the molecular formula C35H47Cl2N5O2 and a molecular weight of 640.70 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide
PubChem CID58819573
Molecular FormulaC35H47Cl2N5O2
Molecular Weight640.70 g/mol
Exact Mass639.31
IUPAC NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1cc(C(=O)Nc2cccc(-c3nc4c(Cl)c(C(C)(C)C)[nH]n4n3)c2)ccc1Cl
InChIInChI=1S/C35H47Cl2N5O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-44-29-24-26(20-21-28(29)36)34(43)38-27-19-17-18-25(23-27)32-39-33-30(37)31(35(2,3)4)40-42(33)41-32/h17-21,23-24,40H,5-16,22H2,1-4H3,(H,38,43)
InChIKeyVCSFNHFNFJYXPA-UHFFFAOYSA-N
XLogP10.66
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.70
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide
CID 58819546
dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate
CID 58819824
[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate
CID 71205099
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide
CID 58819512
dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate
CID 58819552
methyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamate
CID 71205060
4-chloro-3-dodecoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide
CID 19924995
3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide
CID 17204617
6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
CID 58819723
3-bromo-4-hexoxy-N-(3-methylphenyl)benzamide
CID 4959421
4-hexoxy-3-methoxy-N-pyridin-4-ylbenzamide
CID 60589873
2-hydroxyethyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methylphenyl]carbamate
CID 71205046

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide?
The IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide (CID 58819573) is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide.
What is the SMILES notation for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide?
The canonical SMILES for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide is CCCCCCCCCCCCCCOc1cc(C(=O)Nc2cccc(-c3nc4c(Cl)c(C(C)(C)C)[nH]n4n3)c2)ccc1Cl.
What is the InChIKey of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide?
The InChIKey is VCSFNHFNFJYXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47Cl2N5O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-44-29-24-26(20-21-28(29)36)34(43)38-27-19-17-18-25(23-27)32-39-33-30(37)31(35(2,3)4)40-42(33)41-32/h17-21,23-24,40H,5-16,22H2,1-4H3,(H,38,43).
What are the key properties of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide?
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide has a molecular weight of 640.70 g/mol, XLogP of 10.66, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide is sourced from PubChem (CID 58819573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).