5-chloro-2-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]benzonitrile

C14H14ClN5O — CID 154761271

IUPAC5-chloro-2-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]benzonitrile
SMILESCO[C@@H]1CN(c2ccc(Cl)cc2C#N)C[C@H]1c1cn[nH]n1
InChIInChI=1S/C14H14ClN5O/c1-21-14-8-20(7-11(14)12-6-17-19-18-12)13-3-2-10(15)4-9(13)5-16/h2-4,6,11,14H,7-8H2,1H3,(H,17,18,19)/t11-,14+/m0/s1
InChIKeyRTPKFNQQVFBGFM-SMDDNHRTSA-N
MW303.75 g/mol
LogP1.95
Rot. Bonds3

About 5-chloro-2-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]benzonitrile

5-chloro-2-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]benzonitrile (PubChem CID 154761271) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 5-chloro-2-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]benzonitrile
PubChem CID154761271
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name5-chloro-2-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]benzonitrile
SMILESCO[C@@H]1CN(c2ccc(Cl)cc2C#N)C[C@H]1c1cn[nH]n1
InChIInChI=1S/C14H14ClN5O/c1-21-14-8-20(7-11(14)12-6-17-19-18-12)13-3-2-10(15)4-9(13)5-16/h2-4,6,11,14H,7-8H2,1H3,(H,17,18,19)/t11-,14+/m0/s1
InChIKeyRTPKFNQQVFBGFM-SMDDNHRTSA-N
XLogP1.95
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]benzonitrile (CID 154761271) is 5-chloro-2-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]benzonitrile is CO[C@@H]1CN(c2ccc(Cl)cc2C#N)C[C@H]1c1cn[nH]n1.
What is the InChIKey of 5-chloro-2-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is RTPKFNQQVFBGFM-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H14ClN5O/c1-21-14-8-20(7-11(14)12-6-17-19-18-12)13-3-2-10(15)4-9(13)5-16/h2-4,6,11,14H,7-8H2,1H3,(H,17,18,19)/t11-,14+/m0/s1.
What are the key properties of 5-chloro-2-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]benzonitrile?
5-chloro-2-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 303.75 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 154761271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).