[2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid

C12H12ClF2N5O2 — CID 138544909

IUPAC[2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid
SMILESNCC(NC(=O)O)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C12H12ClF2N5O2/c13-7-2-1-6(8(4-16)19-12(21)22)3-9(7)20-11(10(14)15)17-5-18-20/h1-3,5,8,10,19H,4,16H2,(H,21,22)
InChIKeySJEAQNSEGJCVQO-UHFFFAOYSA-N
MW331.71 g/mol
LogP2.13
Rot. Bonds5

About [2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid

[2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid (PubChem CID 138544909) has the molecular formula C12H12ClF2N5O2 and a molecular weight of 331.71 g/mol. Its IUPAC name is [2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid
PubChem CID138544909
Molecular FormulaC12H12ClF2N5O2
Molecular Weight331.71 g/mol
Exact Mass331.06
IUPAC Name[2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid
SMILESNCC(NC(=O)O)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C12H12ClF2N5O2/c13-7-2-1-6(8(4-16)19-12(21)22)3-9(7)20-11(10(14)15)17-5-18-20/h1-3,5,8,10,19H,4,16H2,(H,21,22)
InChIKeySJEAQNSEGJCVQO-UHFFFAOYSA-N
XLogP2.13
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-2-(1-(4-chlorobenzyl)-1H-1,2,4-triazol-5-yl)-N-(4-(trifluoromethyl)phenyl)pyrrolidine-1-carboxamide
CID 25254218
1-(4-chloro-3-methylphenyl)-3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97922854
(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 25254518
[2-Chloro-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]carbamic acid
CID 67519418
N-[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide
CID 138544859
N-[2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide
CID 138544860
[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
CID 138544880
[2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 138544881
[(1S)-2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid
CID 138544907
[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid
CID 138544943
[1-[4-Chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid
CID 138544946
[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid
CID 138544959

Frequently Asked Questions

What is the IUPAC name of [2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid?
The IUPAC name of [2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid (CID 138544909) is [2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid.
What is the SMILES notation for [2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid?
The canonical SMILES for [2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid is NCC(NC(=O)O)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.
What is the InChIKey of [2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid?
The InChIKey is SJEAQNSEGJCVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N5O2/c13-7-2-1-6(8(4-16)19-12(21)22)3-9(7)20-11(10(14)15)17-5-18-20/h1-3,5,8,10,19H,4,16H2,(H,21,22).
What are the key properties of [2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid?
[2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid has a molecular weight of 331.71 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 138544909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).