N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-ethyltriazol-1-yl)-2-fluoroaniline

C14H13ClFN5S — CID 168582124

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-ethyltriazol-1-yl)-2-fluoroaniline
SMILESCCc1cn(-c2ccc(NCc3cnc(Cl)s3)c(F)c2)nn1
InChIInChI=1S/C14H13ClFN5S/c1-2-9-8-21(20-19-9)10-3-4-13(12(16)5-10)17-6-11-7-18-14(15)22-11/h3-5,7-8,17H,2,6H2,1H3
InChIKeyJIWXYEBIZAEKKX-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.69
Rot. Bonds5

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-ethyltriazol-1-yl)-2-fluoroaniline

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-ethyltriazol-1-yl)-2-fluoroaniline (PubChem CID 168582124) has the molecular formula C14H13ClFN5S and a molecular weight of 337.81 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-ethyltriazol-1-yl)-2-fluoroaniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-ethyltriazol-1-yl)-2-fluoroaniline
PubChem CID168582124
Molecular FormulaC14H13ClFN5S
Molecular Weight337.81 g/mol
Exact Mass337.06
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-ethyltriazol-1-yl)-2-fluoroaniline
SMILESCCc1cn(-c2ccc(NCc3cnc(Cl)s3)c(F)c2)nn1
InChIInChI=1S/C14H13ClFN5S/c1-2-9-8-21(20-19-9)10-3-4-13(12(16)5-10)17-6-11-7-18-14(15)22-11/h3-5,7-8,17H,2,6H2,1H3
InChIKeyJIWXYEBIZAEKKX-UHFFFAOYSA-N
XLogP3.69
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-ethyltriazol-1-yl)-2-fluoroaniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-ethyltriazol-1-yl)-2-fluoroaniline (CID 168582124) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-ethyltriazol-1-yl)-2-fluoroaniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-ethyltriazol-1-yl)-2-fluoroaniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-ethyltriazol-1-yl)-2-fluoroaniline is CCc1cn(-c2ccc(NCc3cnc(Cl)s3)c(F)c2)nn1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-ethyltriazol-1-yl)-2-fluoroaniline?
The InChIKey is JIWXYEBIZAEKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN5S/c1-2-9-8-21(20-19-9)10-3-4-13(12(16)5-10)17-6-11-7-18-14(15)22-11/h3-5,7-8,17H,2,6H2,1H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-ethyltriazol-1-yl)-2-fluoroaniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-ethyltriazol-1-yl)-2-fluoroaniline has a molecular weight of 337.81 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-ethyltriazol-1-yl)-2-fluoroaniline is sourced from PubChem (CID 168582124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).