4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol

C13H16ClN5O — CID 106500957

IUPAC4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol
SMILESC[C@H]1CN(c2n[nH]c(-c3cc(O)ccc3Cl)n2)CCN1
InChIInChI=1S/C13H16ClN5O/c1-8-7-19(5-4-15-8)13-16-12(17-18-13)10-6-9(20)2-3-11(10)14/h2-3,6,8,15,20H,4-5,7H2,1H3,(H,16,17,18)/t8-/m0/s1
InChIKeyQHOFNFBXFUDTQA-QMMMGPOBSA-N
MW293.76 g/mol
LogP1.63
Rot. Bonds2

About 4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol

4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 106500957) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol
PubChem CID106500957
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol
SMILESC[C@H]1CN(c2n[nH]c(-c3cc(O)ccc3Cl)n2)CCN1
InChIInChI=1S/C13H16ClN5O/c1-8-7-19(5-4-15-8)13-16-12(17-18-13)10-6-9(20)2-3-11(10)14/h2-3,6,8,15,20H,4-5,7H2,1H3,(H,16,17,18)/t8-/m0/s1
InChIKeyQHOFNFBXFUDTQA-QMMMGPOBSA-N
XLogP1.63
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798290
1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798340
(3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797945
1-[5-(2,6-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798501
1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798280
3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol
CID 106500955
(3S)-1-[5-(2-chloro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797983
(3R)-1-[5-(2-bromo-5-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797662
4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol
CID 136750843
(3S)-1-[5-(2,3-difluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797869
(3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797547
3-methyl-1-[5-(2-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798204

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol (CID 106500957) is 4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol is C[C@H]1CN(c2n[nH]c(-c3cc(O)ccc3Cl)n2)CCN1.
What is the InChIKey of 4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is QHOFNFBXFUDTQA-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-8-7-19(5-4-15-8)13-16-12(17-18-13)10-6-9(20)2-3-11(10)14/h2-3,6,8,15,20H,4-5,7H2,1H3,(H,16,17,18)/t8-/m0/s1.
What are the key properties of 4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol?
4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 293.76 g/mol, XLogP of 1.63, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 106500957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).