N-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide

C21H20ClFN4O2 — CID 143046748

IUPACN-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide
SMILESCn1c(-c2ccc(N(C=O)CCO)cc2Cl)nnc1C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H20ClFN4O2/c1-26-19(17-7-6-16(12-18(17)22)27(13-29)10-11-28)24-25-20(26)21(8-9-21)14-2-4-15(23)5-3-14/h2-7,12-13,28H,8-11H2,1H3
InChIKeyNRPNZJAJLZLFPB-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.31
Rot. Bonds7

About N-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide

N-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide (PubChem CID 143046748) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is N-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide.

Molecular Properties

Compound NameN-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide
PubChem CID143046748
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC NameN-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide
SMILESCn1c(-c2ccc(N(C=O)CCO)cc2Cl)nnc1C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H20ClFN4O2/c1-26-19(17-7-6-16(12-18(17)22)27(13-29)10-11-28)24-25-20(26)21(8-9-21)14-2-4-15(23)5-3-14/h2-7,12-13,28H,8-11H2,1H3
InChIKeyNRPNZJAJLZLFPB-UHFFFAOYSA-N
XLogP3.31
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenoxy]ethanol
CID 59216099
2-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]anilino]acetamide
CID 59216239
3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride
CID 162314574
4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine
CID 59216265
3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]benzoic acid
CID 59216086
3-(4-bromo-2-chlorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole
CID 59216153
3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyridine
CID 59216151
3-[2-chloro-4-(2-methylsulfanylimidazol-1-yl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
CID 44576942
methyl 1-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]piperidine-4-carboxylate
CID 59216060
2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018402
N-[3-chloro-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]phenyl]-4-methoxypiperidine-1-carboxamide
CID 11155538
3-(3,5-dichlorophenyl)-5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazole
CID 59216250

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide?
The IUPAC name of N-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide (CID 143046748) is N-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide.
What is the SMILES notation for N-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide?
The canonical SMILES for N-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide is Cn1c(-c2ccc(N(C=O)CCO)cc2Cl)nnc1C1(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide?
The InChIKey is NRPNZJAJLZLFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-26-19(17-7-6-16(12-18(17)22)27(13-29)10-11-28)24-25-20(26)21(8-9-21)14-2-4-15(23)5-3-14/h2-7,12-13,28H,8-11H2,1H3.
What are the key properties of N-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide?
N-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide has a molecular weight of 414.87 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide is sourced from PubChem (CID 143046748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).