N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)aniline

C22H25N7 — CID 154686613

IUPACN-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)aniline
SMILESCCC(CC)C(c1ccc(Nc2ccc(-c3ncn[nH]3)cc2)cc1)n1cncn1
InChIInChI=1S/C22H25N7/c1-3-16(4-2)21(29-15-23-13-26-29)17-5-9-19(10-6-17)27-20-11-7-18(8-12-20)22-24-14-25-28-22/h5-16,21,27H,3-4H2,1-2H3,(H,24,25,28)
InChIKeyPAFGZEKUZAUKFY-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.83
Rot. Bonds8

About N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)aniline

N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)aniline (PubChem CID 154686613) has the molecular formula C22H25N7 and a molecular weight of 387.49 g/mol. Its IUPAC name is N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)aniline.

Molecular Properties

Compound NameN-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)aniline
PubChem CID154686613
Molecular FormulaC22H25N7
Molecular Weight387.49 g/mol
Exact Mass387.22
IUPAC NameN-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)aniline
SMILESCCC(CC)C(c1ccc(Nc2ccc(-c3ncn[nH]3)cc2)cc1)n1cncn1
InChIInChI=1S/C22H25N7/c1-3-16(4-2)21(29-15-23-13-26-29)17-5-9-19(10-6-17)27-20-11-7-18(8-12-20)22-24-14-25-28-22/h5-16,21,27H,3-4H2,1-2H3,(H,24,25,28)
InChIKeyPAFGZEKUZAUKFY-UHFFFAOYSA-N
XLogP4.83
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)aniline?
The IUPAC name of N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)aniline (CID 154686613) is N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)aniline.
What is the SMILES notation for N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)aniline?
The canonical SMILES for N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)aniline is CCC(CC)C(c1ccc(Nc2ccc(-c3ncn[nH]3)cc2)cc1)n1cncn1.
What is the InChIKey of N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)aniline?
The InChIKey is PAFGZEKUZAUKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7/c1-3-16(4-2)21(29-15-23-13-26-29)17-5-9-19(10-6-17)27-20-11-7-18(8-12-20)22-24-14-25-28-22/h5-16,21,27H,3-4H2,1-2H3,(H,24,25,28).
What are the key properties of N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)aniline?
N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)aniline has a molecular weight of 387.49 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-4-(1H-1,2,4-triazol-5-yl)aniline is sourced from PubChem (CID 154686613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).